2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane

C29H28Cl2N2O3S — CID 156850176

About 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane

2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane (PubChem CID 156850176) has the molecular formula C29H28Cl2N2O3S and a molecular weight of 555.53 g/mol. Its IUPAC name is 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane.

Molecular Properties

• Compound Name: 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane
• PubChem CID: 156850176
• Molecular Formula: C29H28Cl2N2O3S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.12
• IUPAC Name: 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane
• SMILES: CC.CC(C)Cc1sc(-c2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H22Cl2N2O3S.C2H6/c1-15(2)12-23-24(17-8-10-20(28)21(29)14-17)31-26(35-23)18-9-11-22(19(13-18)27(33)34)30-25(32)16-6-4-3-5-7-16;1-2/h3-11,13-15H,12H2,1-2H3,(H,30,32)(H,33,34);1-2H3
• InChIKey: PNLBMBGIXXFVIQ-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane?

The IUPAC name of 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane (CID 156850176) is 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane.

What is the SMILES notation for 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane?

The canonical SMILES for 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane is CC.CC(C)Cc1sc(-c2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane?

The InChIKey is PNLBMBGIXXFVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3S.C2H6/c1-15(2)12-23-24(17-8-10-20(28)21(29)14-17)31-26(35-23)18-9-11-22(19(13-18)27(33)34)30-25(32)16-6-4-3-5-7-16;1-2/h3-11,13-15H,12H2,1-2H3,(H,30,32)(H,33,34);1-2H3.

What are the key properties of 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane?

2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane has a molecular weight of 555.53 g/mol, XLogP of 8.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid;ethane is sourced from PubChem (CID 156850176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).