2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide

C18H16ClN3O3S — CID 100787501

IUPAC2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccccc1NC(=O)CCNC(=O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C18H16ClN3O3S/c1-25-14-5-3-2-4-12(14)21-16(23)8-9-20-17(24)11-6-7-13-15(10-11)26-18(19)22-13/h2-7,10H,8-9H2,1H3,(H,20,24)(H,21,23)
InChIKeyKJGKFBLNNJPQJM-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.72
Rot. Bonds6

About 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide

2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 100787501) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
PubChem CID100787501
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccccc1NC(=O)CCNC(=O)c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C18H16ClN3O3S/c1-25-14-5-3-2-4-12(14)21-16(23)8-9-20-17(24)11-6-7-13-15(10-11)26-18(19)22-13/h2-7,10H,8-9H2,1H3,(H,20,24)(H,21,23)
InChIKeyKJGKFBLNNJPQJM-UHFFFAOYSA-N
XLogP3.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787369
2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787515
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]benzamide
CID 8763306
3,5-dimethoxy-N-[3-(2-methoxyanilino)-3-oxopropyl]benzamide
CID 17191665
N-[3-(2-methoxyanilino)-3-oxopropyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 56744558
N-[4-(2-methoxyanilino)-4-oxobutyl]benzamide
CID 29371184
N-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]benzamide
CID 9098271
N-[4-(5-chloro-2-methoxyanilino)-4-oxobutyl]benzamide
CID 39753632
2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-5-carboxamide
CID 100787512
(2R)-2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]propanamide
CID 40803195
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
CID 157247270

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide (CID 100787501) is 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide is COc1ccccc1NC(=O)CCNC(=O)c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is KJGKFBLNNJPQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-25-14-5-3-2-4-12(14)21-16(23)8-9-20-17(24)11-6-7-13-15(10-11)26-18(19)22-13/h2-7,10H,8-9H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide?
2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2-methoxyanilino)-3-oxopropyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 100787501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).