2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid

C18H22N4O2S2 — CID 44600245

IUPAC2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid
SMILESCN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)CC(=O)O
InChIInChI=1S/C18H22N4O2S2/c1-21(12-17(23)24)6-7-22-8-10-26-16-11-13(4-5-14(16)22)20-18(19)15-3-2-9-25-15/h2-5,9,11H,6-8,10,12H2,1H3,(H2,19,20)(H,23,24)
InChIKeyGBISUSYSGDLKKW-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.71
Rot. Bonds7

About 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid

2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid (PubChem CID 44600245) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid
PubChem CID44600245
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid
SMILESCN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)CC(=O)O
InChIInChI=1S/C18H22N4O2S2/c1-21(12-17(23)24)6-7-22-8-10-26-16-11-13(4-5-14(16)22)20-18(19)15-3-2-9-25-15/h2-5,9,11H,6-8,10,12H2,1H3,(H2,19,20)(H,23,24)
InChIKeyGBISUSYSGDLKKW-UHFFFAOYSA-N
XLogP2.71
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]thiophene-2-carboximidamide
CID 44546584
tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate
CID 66704619
2-[6-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl-methylcarbamic acid
CID 66704478
bis(N'-[4-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-6-yl]thiophene-2-carboximidamide);methanol
CID 158287401
tert-butyl N-[3-[6-[[amino(thiophen-2-yl)methylidene]amino]-3,4-dihydro-2H-quinolin-1-yl]propyl]-N-(2-hydroxyethyl)carbamate
CID 57341140
N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341332
N'-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]furan-2-carboximidamide
CID 44600248
N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-carboximidamide
CID 10199347
2-[4-[2-(methylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-yl]-1-thiophen-2-ylethanone
CID 59144100
methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
CID 66704498
N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenoxyphenyl]thiophene-2-carboximidamide
CID 10156689
N'-[1-[2-(2-hydroxyethylamino)ethyl]-2,3-dihydroindol-6-yl]thiophene-2-carboximidamide
CID 56950064

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid (CID 44600245) is 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid is CN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)CC(=O)O.
What is the InChIKey of 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid?
The InChIKey is GBISUSYSGDLKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-21(12-17(23)24)6-7-22-8-10-26-16-11-13(4-5-14(16)22)20-18(19)15-3-2-9-25-15/h2-5,9,11H,6-8,10,12H2,1H3,(H2,19,20)(H,23,24).
What are the key properties of 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid?
2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid has a molecular weight of 390.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl-methylamino]acetic acid is sourced from PubChem (CID 44600245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).