6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile

C16H17N3OS — CID 144704176

IUPAC6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile
SMILESC=C(CC(C)CC(C)=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C16H17N3OS/c1-10(7-12(3)20)6-11(2)18-13-4-5-14-15(8-13)21-16(9-17)19-14/h4-5,8,10,18H,2,6-7H2,1,3H3
InChIKeyROIBXOLRUXYDIM-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.10
Rot. Bonds6

About 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile

6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile (PubChem CID 144704176) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile
PubChem CID144704176
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile
SMILESC=C(CC(C)CC(C)=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C16H17N3OS/c1-10(7-12(3)20)6-11(2)18-13-4-5-14-15(8-13)21-16(9-17)19-14/h4-5,8,10,18H,2,6-7H2,1,3H3
InChIKeyROIBXOLRUXYDIM-UHFFFAOYSA-N
XLogP4.10
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyano-1,3-benzothiazol-6-yl)acetamide
CID 45077726
methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
CID 58427735
N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide
CID 130283691
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyanoacetamide
CID 168521756
(2S)-2,6-bis[[2-amino-3-(ethyldisulfanyl)propanoyl]amino]-N-(2-cyano-1,3-benzothiazol-6-yl)hexanamide
CID 102497269
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 86726266
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
CID 119277664
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile (CID 144704176) is 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile is C=C(CC(C)CC(C)=O)Nc1ccc2nc(C#N)sc2c1.
What is the InChIKey of 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile?
The InChIKey is ROIBXOLRUXYDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10(7-12(3)20)6-11(2)18-13-4-5-14-15(8-13)21-16(9-17)19-14/h4-5,8,10,18H,2,6-7H2,1,3H3.
What are the key properties of 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile?
6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile has a molecular weight of 299.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-6-oxohept-1-en-2-yl)amino]-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 144704176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).