2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide

C17H13N3O3S — CID 30860142

IUPAC2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1csc(Nc2ccccc2)n1
InChIInChI=1S/C17H13N3O3S/c21-16(18-12-6-7-14-15(8-12)23-10-22-14)13-9-24-17(20-13)19-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,21)(H,19,20)
InChIKeyNWLSOZNMDFKDSV-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.87
Rot. Bonds4

About 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide

2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 30860142) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID30860142
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1csc(Nc2ccccc2)n1
InChIInChI=1S/C17H13N3O3S/c21-16(18-12-6-7-14-15(8-12)23-10-22-14)13-9-24-17(20-13)19-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,21)(H,19,20)
InChIKeyNWLSOZNMDFKDSV-UHFFFAOYSA-N
XLogP3.87
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide (CID 30860142) is 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1csc(Nc2ccccc2)n1.
What is the InChIKey of 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is NWLSOZNMDFKDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-16(18-12-6-7-14-15(8-12)23-10-22-14)13-9-24-17(20-13)19-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,21)(H,19,20).
What are the key properties of 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide?
2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 30860142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).