N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide

C18H17ClN2O2S2 — CID 41325125

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1
InChIInChI=1S/C18H17ClN2O2S2/c1-11-9-12(19)10-15-17(11)21-18(25-15)20-16(22)7-8-24-14-5-3-13(23-2)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,21,22)
InChIKeyNGBDVELIXROTLD-UHFFFAOYSA-N
MW392.93 g/mol
LogP5.39
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 41325125) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID41325125
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCCC(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1
InChIInChI=1S/C18H17ClN2O2S2/c1-11-9-12(19)10-15-17(11)21-18(25-15)20-16(22)7-8-24-14-5-3-13(23-2)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,21,22)
InChIKeyNGBDVELIXROTLD-UHFFFAOYSA-N
XLogP5.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 8700238
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 8609678
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325364
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254759
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
3-(4-methoxyphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 51277676
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324837
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44929130
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086596
4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938521
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide (CID 41325125) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCCC(=O)Nc2nc3c(C)cc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is NGBDVELIXROTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-11-9-12(19)10-15-17(11)21-18(25-15)20-16(22)7-8-24-14-5-3-13(23-2)4-6-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,21,22).
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 392.93 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 41325125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).