1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide

C26H28ClN3O5S2 — CID 69241847

About 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide (PubChem CID 69241847) has the molecular formula C26H28ClN3O5S2 and a molecular weight of 562.11 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 69241847
• Molecular Formula: C26H28ClN3O5S2
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.12
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide
• SMILES: CN(C)CCSC(c1cnc(C(N)=O)s1)c1ccccc1Cl.O=C(O)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C15H18ClN3OS2.C11H10O4/c1-19(2)7-8-21-13(10-5-3-4-6-11(10)16)12-9-18-15(22-12)14(17)20;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h3-6,9,13H,7-8H2,1-2H3,(H2,17,20);1-2,5H,3-4,6H2,(H,12,13)
• InChIKey: FAMNKJSYVWDHPB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide (CID 69241847) is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide is CN(C)CCSC(c1cnc(C(N)=O)s1)c1ccccc1Cl.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide?

The InChIKey is FAMNKJSYVWDHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS2.C11H10O4/c1-19(2)7-8-21-13(10-5-3-4-6-11(10)16)12-9-18-15(22-12)14(17)20;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h3-6,9,13H,7-8H2,1-2H3,(H2,17,20);1-2,5H,3-4,6H2,(H,12,13).

What are the key properties of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide?

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 562.11 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;5-[(2-chlorophenyl)-[2-(dimethylamino)ethylsulfanyl]methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 69241847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).