2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride

C77H109ClN12O8S5 — CID 158730237

IUPAC2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride
SMILESC=C(SCc1ccccc1)c1ccco1.CCO.CN(C)CCN1CCSc2cc(N)ccc21.CN(C)CCN1CCSc2cc([N+](=O)[O-])ccc21.CO.CO.Cl.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(C)C)c1ccco1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(C)C)c1ccco1
InChIInChI=1S/2C18H23N3OS.C13H12OS.C12H17N3O2S.C12H19N3S.C2H6O.2CH4O.ClH/c2*1-20(2)7-8-21-9-11-23-18-13-14(5-6-16(18)21)12-15(19)17-4-3-10-22-17;1-11(13-8-5-9-14-13)15-10-12-6-3-2-4-7-12;1-13(2)5-6-14-7-8-18-12-9-10(15(16)17)3-4-11(12)14;1-14(2)5-6-15-7-8-16-12-9-10(13)3-4-11(12)15;1-2-3;2*1-2;/h2*3-6,10,13,19H,7-9,11-12H2,1-2H3;2-9H,1,10H2;3-4,9H,5-8H2,1-2H3;3-4,9H,5-8,13H2,1-2H3;3H,2H2,1H3;2*2H,1H3;1H/b2*19-15-;;;;;;;
InChIKeyRDAYOOHCCDYHNY-WAHDUIHISA-N
MW1526.58 g/mol
LogP14.36
Rot. Bonds23

About 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride

2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride (PubChem CID 158730237) has the molecular formula C77H109ClN12O8S5 and a molecular weight of 1526.58 g/mol. Its IUPAC name is 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride.

Molecular Properties

Compound Name2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride
PubChem CID158730237
Molecular FormulaC77H109ClN12O8S5
Molecular Weight1526.58 g/mol
Exact Mass1524.68
IUPAC Name2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride
SMILESC=C(SCc1ccccc1)c1ccco1.CCO.CN(C)CCN1CCSc2cc(N)ccc21.CN(C)CCN1CCSc2cc([N+](=O)[O-])ccc21.CO.CO.Cl.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(C)C)c1ccco1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(C)C)c1ccco1
InChIInChI=1S/2C18H23N3OS.C13H12OS.C12H17N3O2S.C12H19N3S.C2H6O.2CH4O.ClH/c2*1-20(2)7-8-21-9-11-23-18-13-14(5-6-16(18)21)12-15(19)17-4-3-10-22-17;1-11(13-8-5-9-14-13)15-10-12-6-3-2-4-7-12;1-13(2)5-6-14-7-8-18-12-9-10(15(16)17)3-4-11(12)14;1-14(2)5-6-15-7-8-16-12-9-10(13)3-4-11(12)15;1-2-3;2*1-2;/h2*3-6,10,13,19H,7-9,11-12H2,1-2H3;2-9H,1,10H2;3-4,9H,5-8H2,1-2H3;3-4,9H,5-8,13H2,1-2H3;3H,2H2,1H3;2*2H,1H3;1H/b2*19-15-;;;;;;;
InChIKeyRDAYOOHCCDYHNY-WAHDUIHISA-N
XLogP14.36
TPSA242.89 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001526.58
LogP ≤ 514.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride with MolForge

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Related Compounds

methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
CID 66704498
2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride
CID 159189701
1-(2-chloroethyl)piperidine;ethanol;methane;methanol;methyl thiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;7-nitro-4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazine;4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-amine;bis(2-[4-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanimine);hydrochloride;hydroiodide
CID 158419844
N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 59144090
tert-butyl N-methyl-N-[3-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)propyl]carbamate
CID 59144140
2-(4-hexyl-2,3-dihydro-1,4-benzothiazin-7-yl)-1-thiophen-2-ylethanimine
CID 157326859
N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide
CID 44600248
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-2,3-dihydro-1,4-benzothiazine
CID 59144083
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
7-amino-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;1-(2-chloroethyl)pyrrolidine;7-(2-imino-2-thiophen-2-ylethyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one;methyl thiophene-2-carboximidothioate;7-nitro-4H-1,4-benzoxazin-3-one;7-nitro-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 91240772
4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane
CID 156828123
tert-butyl N-[2-(6-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamate
CID 174735074

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride?
The IUPAC name of 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride (CID 158730237) is 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride.
What is the SMILES notation for 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride?
The canonical SMILES for 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride is C=C(SCc1ccccc1)c1ccco1.CCO.CN(C)CCN1CCSc2cc(N)ccc21.CN(C)CCN1CCSc2cc([N+](=O)[O-])ccc21.CO.CO.Cl.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(C)C)c1ccco1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(C)C)c1ccco1.
What is the InChIKey of 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride?
The InChIKey is RDAYOOHCCDYHNY-WAHDUIHISA-N. The full InChI is InChI=1S/2C18H23N3OS.C13H12OS.C12H17N3O2S.C12H19N3S.C2H6O.2CH4O.ClH/c2*1-20(2)7-8-21-9-11-23-18-13-14(5-6-16(18)21)12-15(19)17-4-3-10-22-17;1-11(13-8-5-9-14-13)15-10-12-6-3-2-4-7-12;1-13(2)5-6-14-7-8-18-12-9-10(15(16)17)3-4-11(12)14;1-14(2)5-6-15-7-8-16-12-9-10(13)3-4-11(12)15;1-2-3;2*1-2;/h2*3-6,10,13,19H,7-9,11-12H2,1-2H3;2-9H,1,10H2;3-4,9H,5-8H2,1-2H3;3-4,9H,5-8,13H2,1-2H3;3H,2H2,1H3;2*2H,1H3;1H/b2*19-15-;;;;;;;.
What are the key properties of 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride?
2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride has a molecular weight of 1526.58 g/mol, XLogP of 14.36, 23 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfanylethenyl)furan;4-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;N,N-dimethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;ethanol;bis(2-[7-[2-(furan-2-yl)-2-iminoethyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-N,N-dimethylethanamine);methanol;hydrochloride is sourced from PubChem (CID 158730237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).