1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid

C31H27ClN2O4S — CID 78057819

About 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid

1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 78057819) has the molecular formula C31H27ClN2O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 78057819
• Molecular Formula: C31H27ClN2O4S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.14
• IUPAC Name: 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(-c2ccc3c(c2)CCc2cc(C4(C(=O)O)CC4)ccc2-3)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C31H27ClN2O4S/c1-17-27(33-30(37)38-18(2)23-5-3-4-6-26(23)32)28(39-34-17)21-9-11-24-19(15-21)7-8-20-16-22(10-12-25(20)24)31(13-14-31)29(35)36/h3-6,9-12,15-16,18H,7-8,13-14H2,1-2H3,(H,33,37)(H,35,36)
• InChIKey: MHOVPKGLYBNVDX-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid (CID 78057819) is 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid is Cc1nsc(-c2ccc3c(c2)CCc2cc(C4(C(=O)O)CC4)ccc2-3)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is MHOVPKGLYBNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O4S/c1-17-27(33-30(37)38-18(2)23-5-3-4-6-26(23)32)28(39-34-17)21-9-11-24-19(15-21)7-8-20-16-22(10-12-25(20)24)31(13-14-31)29(35)36/h3-6,9-12,15-16,18H,7-8,13-14H2,1-2H3,(H,33,37)(H,35,36).

What are the key properties of 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid?

1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 559.09 g/mol, XLogP of 7.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]-9,10-dihydrophenanthren-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78057819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).