2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide

C18H17ClN2O3S2 — CID 7519858

IUPAC2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCc1cc(C)c2s/c(=N\C(=O)CS(=O)(=O)c3ccc(Cl)cc3)n(C)c2c1
InChIInChI=1S/C18H17ClN2O3S2/c1-11-8-12(2)17-15(9-11)21(3)18(25-17)20-16(22)10-26(23,24)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3/b20-18-
InChIKeyOURFLTQSUZDDMH-ZZEZOPTASA-N
MW408.93 g/mol
LogP3.41
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide

2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 7519858) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID7519858
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCc1cc(C)c2s/c(=N\C(=O)CS(=O)(=O)c3ccc(Cl)cc3)n(C)c2c1
InChIInChI=1S/C18H17ClN2O3S2/c1-11-8-12(2)17-15(9-11)21(3)18(25-17)20-16(22)10-26(23,24)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3/b20-18-
InChIKeyOURFLTQSUZDDMH-ZZEZOPTASA-N
XLogP3.41
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951695
2-(4-ethylsulfonylphenyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126899
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide
CID 7519784
2-(benzenesulfonyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7523693
N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152654
3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324106
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41126019
3-chloro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885113
5-chloro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 2159345
2-(4-methylsulfanylphenyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126426
2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41136978
2-(1,3-dioxoisoindol-2-yl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 2150906

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide (CID 7519858) is 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide is Cc1cc(C)c2s/c(=N\C(=O)CS(=O)(=O)c3ccc(Cl)cc3)n(C)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is OURFLTQSUZDDMH-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-11-8-12(2)17-15(9-11)21(3)18(25-17)20-16(22)10-26(23,24)14-6-4-13(19)5-7-14/h4-9H,10H2,1-3H3/b20-18-.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 408.93 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 7519858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).