2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide

C20H22N2O3S2 — CID 40697652

IUPAC2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H22N2O3S2/c1-4-10-22-17-11-14(2)15(3)12-18(17)26-20(22)21-19(23)13-27(24,25)16-8-6-5-7-9-16/h5-9,11-12H,4,10,13H2,1-3H3/b21-20-
InChIKeyHCFANWFFKBZCOV-MRCUWXFGSA-N
MW402.54 g/mol
LogP3.63
Rot. Bonds5

About 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide

2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 40697652) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID40697652
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H22N2O3S2/c1-4-10-22-17-11-14(2)15(3)12-18(17)26-20(22)21-19(23)13-27(24,25)16-8-6-5-7-9-16/h5-9,11-12H,4,10,13H2,1-3H3/b21-20-
InChIKeyHCFANWFFKBZCOV-MRCUWXFGSA-N
XLogP3.63
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
2-(benzenesulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16799806
2-(benzenesulfonyl)-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540651
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 41048124
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41125896
2-(benzenesulfonyl)-N-(4-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7541367
2-(benzenesulfonyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7523693
2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523791
ethyl 2-[2-[2-(4-fluorophenyl)sulfonylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102528
2-(benzenesulfonyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 18573226
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfonylacetamide
CID 43984697
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323066

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide (CID 40697652) is 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is CCCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is HCFANWFFKBZCOV-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-4-10-22-17-11-14(2)15(3)12-18(17)26-20(22)21-19(23)13-27(24,25)16-8-6-5-7-9-16/h5-9,11-12H,4,10,13H2,1-3H3/b21-20-.
What are the key properties of 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 402.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 40697652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).