1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine

C43H37Cl2N3O7S2 — CID 160807046

About 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 160807046) has the molecular formula C43H37Cl2N3O7S2 and a molecular weight of 842.82 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine
• PubChem CID: 160807046
• Molecular Formula: C43H37Cl2N3O7S2
• Molecular Weight: 842.82 g/mol
• Exact Mass: 841.14
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine
• SMILES: Nc1ncc(Cc2ccccc2Cl)s1.O=C(Cc1ncc(Cc2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1.O=C(O)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H18ClNO3S.C11H10O4.C10H9ClN2S/c23-17-4-2-1-3-14(17)9-16-12-24-21(28-16)11-20(25)22(7-8-22)15-5-6-18-19(10-15)27-13-26-18;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;11-9-4-2-1-3-7(9)5-8-6-13-10(12)14-8/h1-6,10,12H,7-9,11,13H2;1-2,5H,3-4,6H2,(H,12,13);1-4,6H,5H2,(H2,12,13)
• InChIKey: SDVDYVRYHPDSSR-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 143.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.82
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine (CID 160807046) is 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine is Nc1ncc(Cc2ccccc2Cl)s1.O=C(Cc1ncc(Cc2ccccc2Cl)s1)C1(c2ccc3c(c2)OCO3)CC1.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-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine?

The InChIKey is SDVDYVRYHPDSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S.C11H10O4.C10H9ClN2S/c23-17-4-2-1-3-14(17)9-16-12-24-21(28-16)11-20(25)22(7-8-22)15-5-6-18-19(10-15)27-13-26-18;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;11-9-4-2-1-3-7(9)5-8-6-13-10(12)14-8/h1-6,10,12H,7-9,11,13H2;1-2,5H,3-4,6H2,(H,12,13);1-4,6H,5H2,(H2,12,13).

What are the key properties of 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine?

1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 842.82 g/mol, XLogP of 9.46, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 160807046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).