1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone

C17H15ClN2O4S2 — CID 110827577

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone
SMILESCOc1ccc(C(=O)CNc2nc3ccc(S(C)(=O)=O)cc3s2)cc1Cl
InChIInChI=1S/C17H15ClN2O4S2/c1-24-15-6-3-10(7-12(15)18)14(21)9-19-17-20-13-5-4-11(26(2,22)23)8-16(13)25-17/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeySZQRGXVHMZZIMG-UHFFFAOYSA-N
MW410.90 g/mol
LogP3.66
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone (PubChem CID 110827577) has the molecular formula C17H15ClN2O4S2 and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone
PubChem CID110827577
Molecular FormulaC17H15ClN2O4S2
Molecular Weight410.90 g/mol
Exact Mass410.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone
SMILESCOc1ccc(C(=O)CNc2nc3ccc(S(C)(=O)=O)cc3s2)cc1Cl
InChIInChI=1S/C17H15ClN2O4S2/c1-24-15-6-3-10(7-12(15)18)14(21)9-19-17-20-13-5-4-11(26(2,22)23)8-16(13)25-17/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeySZQRGXVHMZZIMG-UHFFFAOYSA-N
XLogP3.66
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethanone
CID 110827578
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882
2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110827659
3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828864
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 18854268
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
dimethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-[2-(4-methylsulfonylphenyl)-2-oxoethyl]propanedioate
CID 10601804
1-(3-chloro-4-methoxyphenyl)-2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110827613
6-methoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide
CID 121167400
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829001
2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 19591228
4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 121045218

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone (CID 110827577) is 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone is COc1ccc(C(=O)CNc2nc3ccc(S(C)(=O)=O)cc3s2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone?
The InChIKey is SZQRGXVHMZZIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S2/c1-24-15-6-3-10(7-12(15)18)14(21)9-19-17-20-13-5-4-11(26(2,22)23)8-16(13)25-17/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone?
1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone has a molecular weight of 410.90 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]ethanone is sourced from PubChem (CID 110827577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).