2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C21H17N3O4S2 — CID 55824891

IUPAC2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)n2)cc1
InChIInChI=1S/C21H17N3O4S2/c1-12-2-4-13(5-3-12)17-11-29-21(22-17)23-19(25)14-6-9-16-18(10-14)30(27,28)24(20(16)26)15-7-8-15/h2-6,9-11,15H,7-8H2,1H3,(H,22,23,25)
InChIKeyPSMUOXQWSVWNBO-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.68
Rot. Bonds4

About 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 55824891) has the molecular formula C21H17N3O4S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID55824891
Molecular FormulaC21H17N3O4S2
Molecular Weight439.52 g/mol
Exact Mass439.07
IUPAC Name2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)n2)cc1
InChIInChI=1S/C21H17N3O4S2/c1-12-2-4-13(5-3-12)17-11-29-21(22-17)23-19(25)14-6-9-16-18(10-14)30(27,28)24(20(16)26)15-7-8-15/h2-6,9-11,15H,7-8H2,1H3,(H,22,23,25)
InChIKeyPSMUOXQWSVWNBO-UHFFFAOYSA-N
XLogP3.68
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55966924
2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
CID 53277127
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 17499132
2-(furan-2-ylmethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 26066325
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 17493085
3,5-dichloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2562898
3-(4-methoxyphenyl)-4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 139050491
2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 17496752
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 721661
1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
CID 140761886
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55341353
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 55824891) is 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)n2)cc1.
What is the InChIKey of 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is PSMUOXQWSVWNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S2/c1-12-2-4-13(5-3-12)17-11-29-21(22-17)23-19(25)14-6-9-16-18(10-14)30(27,28)24(20(16)26)15-7-8-15/h2-6,9-11,15H,7-8H2,1H3,(H,22,23,25).
What are the key properties of 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55824891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).