1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine

C29H35N3O2S2 — CID 168913325

IUPAC1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
SMILESCOCCOc1ccc2c(c1)SC(C(Cc1cccc(C(N)=C(C)C)c1)NSc1ccccc1)N2C
InChIInChI=1S/C29H35N3O2S2/c1-20(2)28(30)22-10-8-9-21(17-22)18-25(31-36-24-11-6-5-7-12-24)29-32(3)26-14-13-23(19-27(26)35-29)34-16-15-33-4/h5-14,17,19,25,29,31H,15-16,18,30H2,1-4H3
InChIKeyJLLBYYRIUKCNEY-UHFFFAOYSA-N
MW521.75 g/mol
LogP6.20
Rot. Bonds11

About 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine

1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine (PubChem CID 168913325) has the molecular formula C29H35N3O2S2 and a molecular weight of 521.75 g/mol. Its IUPAC name is 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine.

Molecular Properties

Compound Name1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
PubChem CID168913325
Molecular FormulaC29H35N3O2S2
Molecular Weight521.75 g/mol
Exact Mass521.22
IUPAC Name1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
SMILESCOCCOc1ccc2c(c1)SC(C(Cc1cccc(C(N)=C(C)C)c1)NSc1ccccc1)N2C
InChIInChI=1S/C29H35N3O2S2/c1-20(2)28(30)22-10-8-9-21(17-22)18-25(31-36-24-11-6-5-7-12-24)29-32(3)26-14-13-23(19-27(26)35-29)34-16-15-33-4/h5-14,17,19,25,29,31H,15-16,18,30H2,1-4H3
InChIKeyJLLBYYRIUKCNEY-UHFFFAOYSA-N
XLogP6.20
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-(1-Fluoro-3-phenylmethoxypropan-2-yl)oxy-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
CID 145543497
3-[[4-(Diphenylmethyl)-1-piperazinyl]methyl]-6-ethoxy-2(3H)-benzothiazolethione
CID 3448842
4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline
CID 45357215
S-(6-butoxy-3,3-dicyclohexyl-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine
CID 53797814
S-(3,3-dicyclohexyl-6-ethoxy-2H-1,3-benzothiazol-3-ium-2-yl)thiohydroxylamine
CID 54459862
3-[bis[4-(dimethylamino)phenyl]methyl]-6-ethoxy-2H-1,3-benzothiazol-2-amine
CID 56978102
1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine;hydrochloride
CID 68652024
1-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2H-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 68652025
2-[[3-[(Z)-2-amino-2-[4-(methylamino)phenyl]ethenyl]-2-methylidene-1,3-benzothiazol-6-yl]oxy]ethyl 4-methylbenzenesulfonate
CID 89037686
N-methyl-2-[(3E)-4-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethenyl]cyclohexa-1,5-dien-1-yl]oxyethoxy]ethoxy]ethoxy]phenyl]buta-1,3-dien-2-yl]sulfanylaniline
CID 89343774
N-methyl-4-[6-(3-nitrosopropoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]aniline
CID 129018297
ethane;4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N,2-dimethylaniline
CID 143177376

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine?
The IUPAC name of 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine (CID 168913325) is 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine.
What is the SMILES notation for 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine?
The canonical SMILES for 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine is COCCOc1ccc2c(c1)SC(C(Cc1cccc(C(N)=C(C)C)c1)NSc1ccccc1)N2C.
What is the InChIKey of 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine?
The InChIKey is JLLBYYRIUKCNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S2/c1-20(2)28(30)22-10-8-9-21(17-22)18-25(31-36-24-11-6-5-7-12-24)29-32(3)26-14-13-23(19-27(26)35-29)34-16-15-33-4/h5-14,17,19,25,29,31H,15-16,18,30H2,1-4H3.
What are the key properties of 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine?
1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine has a molecular weight of 521.75 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine is sourced from PubChem (CID 168913325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).