4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

C22H25N3O4S3 — CID 41364421

IUPAC4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOc1ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(CCSC)c2c1
InChIInChI=1S/C22H25N3O4S3/c1-24(16-6-7-16)32(27,28)18-9-4-15(5-10-18)21(26)23-22-25(12-13-30-3)19-14-17(29-2)8-11-20(19)31-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3/b23-22-
InChIKeyLFFFNTMSFRADFV-FCQUAONHSA-N
MW491.66 g/mol
LogP3.60
Rot. Bonds8

About 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41364421) has the molecular formula C22H25N3O4S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID41364421
Molecular FormulaC22H25N3O4S3
Molecular Weight491.66 g/mol
Exact Mass491.10
IUPAC Name4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOc1ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(CCSC)c2c1
InChIInChI=1S/C22H25N3O4S3/c1-24(16-6-7-16)32(27,28)18-9-4-15(5-10-18)21(26)23-22-25(12-13-30-3)19-14-17(29-2)8-11-20(19)31-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3/b23-22-
InChIKeyLFFFNTMSFRADFV-FCQUAONHSA-N
XLogP3.60
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364418
4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 41364419
4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41364224
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148452
4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680492
4-(dipropylsulfamoyl)-N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41133439
4-[cyclopropyl(methyl)sulfamoyl]-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41364356
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 30680494
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364173
4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 41126158
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364170

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 41364421) is 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is COc1ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)n(CCSC)c2c1.
What is the InChIKey of 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is LFFFNTMSFRADFV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N3O4S3/c1-24(16-6-7-16)32(27,28)18-9-4-15(5-10-18)21(26)23-22-25(12-13-30-3)19-14-17(29-2)8-11-20(19)31-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3/b23-22-.
What are the key properties of 4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 491.66 g/mol, XLogP of 3.60, 8 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-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41364421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).