N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

C17H14Cl2N2OS2 — CID 8609678

IUPACN-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1
InChIInChI=1S/C17H14Cl2N2OS2/c1-10-2-4-12(5-3-10)23-7-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)24-17/h2-5,8-9H,6-7H2,1H3,(H,20,21,22)
InChIKeyXVGIWLMTBWCKDO-UHFFFAOYSA-N
MW397.35 g/mol
LogP6.03
Rot. Bonds5

About N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 8609678) has the molecular formula C17H14Cl2N2OS2 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID8609678
Molecular FormulaC17H14Cl2N2OS2
Molecular Weight397.35 g/mol
Exact Mass395.99
IUPAC NameN-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1
InChIInChI=1S/C17H14Cl2N2OS2/c1-10-2-4-12(5-3-10)23-7-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)24-17/h2-5,8-9H,6-7H2,1H3,(H,20,21,22)
InChIKeyXVGIWLMTBWCKDO-UHFFFAOYSA-N
XLogP6.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325125
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 8700238
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254619
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546262
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254503
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545480
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7254652
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7544939
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254759
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 41151948

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (CID 8609678) is N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1.
What is the InChIKey of N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is XVGIWLMTBWCKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2OS2/c1-10-2-4-12(5-3-10)23-7-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)24-17/h2-5,8-9H,6-7H2,1H3,(H,20,21,22).
What are the key properties of N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 397.35 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 8609678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).