3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C18H17ClN2O3S2 — CID 8612982

IUPAC3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17ClN2O3S2/c1-3-9-21-15-8-7-14(26(2,23)24)11-16(15)25-18(21)20-17(22)12-5-4-6-13(19)10-12/h4-8,10-11H,3,9H2,1-2H3/b20-18-
InChIKeyOAMZQCDOGASGRK-ZZEZOPTASA-N
MW408.93 g/mol
LogP3.91
Rot. Bonds4

About 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 8612982) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID8612982
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17ClN2O3S2/c1-3-9-21-15-8-7-14(26(2,23)24)11-16(15)25-18(21)20-17(22)12-5-4-6-13(19)10-12/h4-8,10-11H,3,9H2,1-2H3/b20-18-
InChIKeyOAMZQCDOGASGRK-ZZEZOPTASA-N
XLogP3.91
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985105
3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985096
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43985159
4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985079
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985122
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985156
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 43984617
2-(benzenesulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16799806
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 8612982) is 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is OAMZQCDOGASGRK-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-3-9-21-15-8-7-14(26(2,23)24)11-16(15)25-18(21)20-17(22)12-5-4-6-13(19)10-12/h4-8,10-11H,3,9H2,1-2H3/b20-18-.
What are the key properties of 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 408.93 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 8612982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).