3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide

C20H22N2O4S2 — CID 41324106

IUPAC3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3c(C)cc(C)cc3n2C)cc1
InChIInChI=1S/C20H22N2O4S2/c1-13-11-14(2)19-17(12-13)22(3)20(27-19)21-18(23)9-10-28(24,25)16-7-5-15(26-4)6-8-16/h5-8,11-12H,9-10H2,1-4H3/b21-20-
InChIKeyOTLVIMNELONHHP-MRCUWXFGSA-N
MW418.54 g/mol
LogP3.16
Rot. Bonds5

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

3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 41324106) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID41324106
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCOc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3c(C)cc(C)cc3n2C)cc1
InChIInChI=1S/C20H22N2O4S2/c1-13-11-14(2)19-17(12-13)22(3)20(27-19)21-18(23)9-10-28(24,25)16-7-5-15(26-4)6-8-16/h5-8,11-12H,9-10H2,1-4H3/b21-20-
InChIKeyOTLVIMNELONHHP-MRCUWXFGSA-N
XLogP3.16
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951695
methyl 2-[2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41087362
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41126019
2-(4-ethylsulfonylphenyl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126899
2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7519858
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387912
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42387901
N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152654
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408131
4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407614

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide (CID 41324106) is 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide is COc1ccc(S(=O)(=O)CCC(=O)/N=c2\sc3c(C)cc(C)cc3n2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is OTLVIMNELONHHP-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-13-11-14(2)19-17(12-13)22(3)20(27-19)21-18(23)9-10-28(24,25)16-7-5-15(26-4)6-8-16/h5-8,11-12H,9-10H2,1-4H3/b21-20-.
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 418.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 41324106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).