methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

C22H24N2O5S3 — CID 41125392

IUPACmethyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccccc1)n2CCSC
InChIInChI=1S/C22H24N2O5S3/c1-29-21(26)16-10-11-18-19(15-16)31-22(24(18)12-13-30-2)23-20(25)9-6-14-32(27,28)17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3/b23-22-
InChIKeyVXONQMKZRBLAKL-FCQUAONHSA-N
MW492.64 g/mol
LogP3.53
Rot. Bonds9

About methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 41125392) has the molecular formula C22H24N2O5S3 and a molecular weight of 492.64 g/mol. Its IUPAC name is methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID41125392
Molecular FormulaC22H24N2O5S3
Molecular Weight492.64 g/mol
Exact Mass492.08
IUPAC Namemethyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccccc1)n2CCSC
InChIInChI=1S/C22H24N2O5S3/c1-29-21(26)16-10-11-18-19(15-16)31-22(24(18)12-13-30-2)23-20(25)9-6-14-32(27,28)17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3/b23-22-
InChIKeyVXONQMKZRBLAKL-FCQUAONHSA-N
XLogP3.53
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 24892704
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944
methyl 3-(2-methylsulfanylethyl)-2-(2-phenoxyacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41125356
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125374
4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42558307
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407011
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate (CID 41125392) is methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccccc1)n2CCSC.
What is the InChIKey of methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is VXONQMKZRBLAKL-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S3/c1-29-21(26)16-10-11-18-19(15-16)31-22(24(18)12-13-30-2)23-20(25)9-6-14-32(27,28)17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3/b23-22-.
What are the key properties of methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 492.64 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41125392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).