2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide

C20H22N2O3S2 — CID 42523791

IUPAC2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H22N2O3S2/c1-4-22-17-10-14(2)15(3)11-18(17)26-20(22)21-19(23)13-27(24,25)12-16-8-6-5-7-9-16/h5-11H,4,12-13H2,1-3H3/b21-20-
InChIKeyITCANMLNOFASBG-MRCUWXFGSA-N
MW402.54 g/mol
LogP3.38
Rot. Bonds5

About 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide

2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 42523791) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID42523791
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H22N2O3S2/c1-4-22-17-10-14(2)15(3)11-18(17)26-20(22)21-19(23)13-27(24,25)12-16-8-6-5-7-9-16/h5-11H,4,12-13H2,1-3H3/b21-20-
InChIKeyITCANMLNOFASBG-MRCUWXFGSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfonyl-N-(4-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523773
4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558299
2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40697652
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 41048124
ethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 42523778
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 40697633
4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 42558277
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979739
2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523786
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
2-benzylsulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523785

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide (CID 42523791) is 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide is CCn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is ITCANMLNOFASBG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-4-22-17-10-14(2)15(3)11-18(17)26-20(22)21-19(23)13-27(24,25)12-16-8-6-5-7-9-16/h5-11H,4,12-13H2,1-3H3/b21-20-.
What are the key properties of 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide?
2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 402.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 42523791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).