4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

C23H27N3O4S3 — CID 41364418

IUPAC4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)C3CC3)cc1)n2CCSC
InChIInChI=1S/C23H27N3O4S3/c1-4-30-18-9-12-20-21(15-18)32-23(26(20)13-14-31-3)24-22(27)16-5-10-19(11-6-16)33(28,29)25(2)17-7-8-17/h5-6,9-12,15,17H,4,7-8,13-14H2,1-3H3/b24-23-
InChIKeyUBGAVKQXDYSVLY-VHXPQNKSSA-N
MW505.69 g/mol
LogP3.99
Rot. Bonds9

About 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41364418) has the molecular formula C23H27N3O4S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID41364418
Molecular FormulaC23H27N3O4S3
Molecular Weight505.69 g/mol
Exact Mass505.12
IUPAC Name4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)C3CC3)cc1)n2CCSC
InChIInChI=1S/C23H27N3O4S3/c1-4-30-18-9-12-20-21(15-18)32-23(26(20)13-14-31-3)24-22(27)16-5-10-19(11-6-16)33(28,29)25(2)17-7-8-17/h5-6,9-12,15,17H,4,7-8,13-14H2,1-3H3/b24-23-
InChIKeyUBGAVKQXDYSVLY-VHXPQNKSSA-N
XLogP3.99
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364421
4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 41364419
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41364224
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364173
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364170
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700057
4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984936
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 42523030
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 121055487

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 41364418) is 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)C3CC3)cc1)n2CCSC.
What is the InChIKey of 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is UBGAVKQXDYSVLY-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O4S3/c1-4-30-18-9-12-20-21(15-18)32-23(26(20)13-14-31-3)24-22(27)16-5-10-19(11-6-16)33(28,29)25(2)17-7-8-17/h5-6,9-12,15,17H,4,7-8,13-14H2,1-3H3/b24-23-.
What are the key properties of 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 505.69 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41364418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).