1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C33H30N2O8S — CID 140500368

About 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 140500368) has the molecular formula C33H30N2O8S and a molecular weight of 614.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 140500368
• Molecular Formula: C33H30N2O8S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: COc1ccccc1Cc1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H20N2O4S.C11H10O4/c1-26-17-5-3-2-4-14(17)10-16-12-23-21(29-16)24-20(25)22(8-9-22)15-6-7-18-19(11-15)28-13-27-18;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h2-7,11-12H,8-10,13H2,1H3,(H,23,24,25);1-2,5H,3-4,6H2,(H,12,13)
• InChIKey: JEJINZAWNNWFOD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 125.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 140500368) is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is COc1ccccc1Cc1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is JEJINZAWNNWFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S.C11H10O4/c1-26-17-5-3-2-4-14(17)10-16-12-23-21(29-16)24-20(25)22(8-9-22)15-6-7-18-19(11-15)28-13-27-18;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h2-7,11-12H,8-10,13H2,1H3,(H,23,24,25);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;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 614.68 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140500368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).