methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C21H22N2O6S2 — CID 24892704

IUPACmethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H22N2O6S2/c1-28-12-11-23-17-9-8-15(20(25)29-2)14-18(17)30-21(23)22-19(24)10-13-31(26,27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3/b22-21-
InChIKeyKARWKVRYZBAGKB-DQRAZIAOSA-N
MW462.55 g/mol
LogP2.43
Rot. Bonds8

About methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 24892704) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID24892704
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Namemethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H22N2O6S2/c1-28-12-11-23-17-9-8-15(20(25)29-2)14-18(17)30-21(23)22-19(24)10-13-31(26,27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3/b22-21-
InChIKeyKARWKVRYZBAGKB-DQRAZIAOSA-N
XLogP2.43
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125392
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
3-(benzenesulfonyl)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519470
3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42523855
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 41087239
4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 24892704) is methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is KARWKVRYZBAGKB-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-28-12-11-23-17-9-8-15(20(25)29-2)14-18(17)30-21(23)22-19(24)10-13-31(26,27)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3/b22-21-.
What are the key properties of methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 24892704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).