1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C21H15ClN2O4S — CID 58609757

About 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 58609757) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 58609757
• Molecular Formula: C21H15ClN2O4S
• Molecular Weight: 426.88 g/mol
• Exact Mass: 426.04
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: O=C(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
• InChI: InChI=1S/C21H15ClN2O4S/c22-14-4-2-1-3-13(14)18(25)17-10-23-20(29-17)24-19(26)21(7-8-21)12-5-6-15-16(9-12)28-11-27-15/h1-6,9-10H,7-8,11H2,(H,23,24,26)
• InChIKey: YUAFSCQJGVMULM-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.88
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 58609757) is 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is YUAFSCQJGVMULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c22-14-4-2-1-3-13(14)18(25)17-10-23-20(29-17)24-19(26)21(7-8-21)12-5-6-15-16(9-12)28-11-27-15/h1-6,9-10H,7-8,11H2,(H,23,24,26).

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(2-chlorobenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58609757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).