1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid

C29H23ClN2O4S — CID 78057927

About 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid

1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 78057927) has the molecular formula C29H23ClN2O4S and a molecular weight of 531.03 g/mol. Its IUPAC name is 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 78057927
• Molecular Formula: C29H23ClN2O4S
• Molecular Weight: 531.03 g/mol
• Exact Mass: 530.11
• IUPAC Name: 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1nsc(C#Cc2ccc3cc(C4(C(=O)O)CC4)ccc3c2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C29H23ClN2O4S/c1-17-26(31-28(35)36-18(2)23-5-3-4-6-24(23)30)25(37-32-17)12-8-19-7-9-21-16-22(11-10-20(21)15-19)29(13-14-29)27(33)34/h3-7,9-11,15-16,18H,13-14H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: USRJJKQQPRJWET-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.03
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid (CID 78057927) is 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid is Cc1nsc(C#Cc2ccc3cc(C4(C(=O)O)CC4)ccc3c2)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is USRJJKQQPRJWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4S/c1-17-26(31-28(35)36-18(2)23-5-3-4-6-24(23)30)25(37-32-17)12-8-19-7-9-21-16-22(11-10-20(21)15-19)29(13-14-29)27(33)34/h3-7,9-11,15-16,18H,13-14H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid?

1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 531.03 g/mol, XLogP of 7.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]ethynyl]naphthalen-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 78057927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).