N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide

C21H24N2O4S3 — CID 41126019

IUPACN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)/N=c2\sc3c(C)cc(C)cc3n2CCSC)cc1
InChIInChI=1S/C21H24N2O4S3/c1-14-11-15(2)20-18(12-14)23(9-10-28-4)21(29-20)22-19(24)13-30(25,26)17-7-5-16(27-3)6-8-17/h5-8,11-12H,9-10,13H2,1-4H3/b22-21-
InChIKeyRRASUGKHKUQWAT-DQRAZIAOSA-N
MW464.63 g/mol
LogP3.59
Rot. Bonds7

About N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide

N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide (PubChem CID 41126019) has the molecular formula C21H24N2O4S3 and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
PubChem CID41126019
Molecular FormulaC21H24N2O4S3
Molecular Weight464.63 g/mol
Exact Mass464.09
IUPAC NameN-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)/N=c2\sc3c(C)cc(C)cc3n2CCSC)cc1
InChIInChI=1S/C21H24N2O4S3/c1-14-11-15(2)20-18(12-14)23(9-10-28-4)21(29-20)22-19(24)13-30(25,26)17-7-5-16(27-3)6-8-17/h5-8,11-12H,9-10,13H2,1-4H3/b22-21-
InChIKeyRRASUGKHKUQWAT-DQRAZIAOSA-N
XLogP3.59
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41124876
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324106
2-(benzenesulfonyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7523693
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]-3-phenoxypropanamide
CID 41125957
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41125896
2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7519858
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
CID 41124577
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41124735

Frequently Asked Questions

What is the IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide?
The IUPAC name of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide (CID 41126019) is N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide.
What is the SMILES notation for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide?
The canonical SMILES for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide is COc1ccc(S(=O)(=O)CC(=O)/N=c2\sc3c(C)cc(C)cc3n2CCSC)cc1.
What is the InChIKey of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide?
The InChIKey is RRASUGKHKUQWAT-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O4S3/c1-14-11-15(2)20-18(12-14)23(9-10-28-4)21(29-20)22-19(24)13-30(25,26)17-7-5-16(27-3)6-8-17/h5-8,11-12H,9-10,13H2,1-4H3/b22-21-.
What are the key properties of N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide?
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide has a molecular weight of 464.63 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide is sourced from PubChem (CID 41126019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).