2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone

C22H17ClN2O2S — CID 110827659

IUPAC2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl
InChIInChI=1S/C22H17ClN2O2S/c1-27-20-11-8-15(12-17(20)23)19(26)13-24-16-9-6-14(7-10-16)22-25-18-4-2-3-5-21(18)28-22/h2-12,24H,13H2,1H3
InChIKeyUJUJCFNFQYVUQS-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.92
Rot. Bonds6

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

2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone (PubChem CID 110827659) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
PubChem CID110827659
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CNc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl
InChIInChI=1S/C22H17ClN2O2S/c1-27-20-11-8-15(12-17(20)23)19(26)13-24-16-9-6-14(7-10-16)22-25-18-4-2-3-5-21(18)28-22/h2-12,24H,13H2,1H3
InChIKeyUJUJCFNFQYVUQS-UHFFFAOYSA-N
XLogP5.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-methoxyphenyl)ethanone
CID 110825743
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 46381141
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
1-(3-chloro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823868
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7628811
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide
CID 2219076
1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 65022506

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone (CID 110827659) is 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CNc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone?
The InChIKey is UJUJCFNFQYVUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-27-20-11-8-15(12-17(20)23)19(26)13-24-16-9-6-14(7-10-16)22-25-18-4-2-3-5-21(18)28-22/h2-12,24H,13H2,1H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone?
2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone has a molecular weight of 408.91 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)anilino]-1-(3-chloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 110827659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).