3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid

C38H36Cl2N4O6S2 — CID 158188810

IUPAC3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1csc(-c2ccccc2Cl)n1.O=C(O)CC(NC(=O)c1csc(-c2ccccc2Cl)n1)C1CCCCC1
InChIInChI=1S/C19H15ClN2O3S.C19H21ClN2O3S/c20-15-9-5-4-8-13(15)18-22-16(11-26-18)17(23)21-10-14(19(24)25)12-6-2-1-3-7-12;20-14-9-5-4-8-13(14)19-22-16(11-26-19)18(25)21-15(10-17(23)24)12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,21,23)(H,24,25);4-5,8-9,11-12,15H,1-3,6-7,10H2,(H,21,25)(H,23,24)
InChIKeyFZMGZSAYDLJKLH-UHFFFAOYSA-N
MW779.77 g/mol
LogP8.68
Rot. Bonds12

About 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid

3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid (PubChem CID 158188810) has the molecular formula C38H36Cl2N4O6S2 and a molecular weight of 779.77 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid
PubChem CID158188810
Molecular FormulaC38H36Cl2N4O6S2
Molecular Weight779.77 g/mol
Exact Mass778.15
IUPAC Name3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid
SMILESO=C(NCC(C(=O)O)c1ccccc1)c1csc(-c2ccccc2Cl)n1.O=C(O)CC(NC(=O)c1csc(-c2ccccc2Cl)n1)C1CCCCC1
InChIInChI=1S/C19H15ClN2O3S.C19H21ClN2O3S/c20-15-9-5-4-8-13(15)18-22-16(11-26-18)17(23)21-10-14(19(24)25)12-6-2-1-3-7-12;20-14-9-5-4-8-13(14)19-22-16(11-26-19)18(25)21-15(10-17(23)24)12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,21,23)(H,24,25);4-5,8-9,11-12,15H,1-3,6-7,10H2,(H,21,25)(H,23,24)
InChIKeyFZMGZSAYDLJKLH-UHFFFAOYSA-N
XLogP8.68
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 58.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid (CID 158188810) is 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid is O=C(NCC(C(=O)O)c1ccccc1)c1csc(-c2ccccc2Cl)n1.O=C(O)CC(NC(=O)c1csc(-c2ccccc2Cl)n1)C1CCCCC1.
What is the InChIKey of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid?
The InChIKey is FZMGZSAYDLJKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S.C19H21ClN2O3S/c20-15-9-5-4-8-13(15)18-22-16(11-26-18)17(23)21-10-14(19(24)25)12-6-2-1-3-7-12;20-14-9-5-4-8-13(14)19-22-16(11-26-19)18(25)21-15(10-17(23)24)12-6-2-1-3-7-12/h1-9,11,14H,10H2,(H,21,23)(H,24,25);4-5,8-9,11-12,15H,1-3,6-7,10H2,(H,21,25)(H,23,24).
What are the key properties of 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid?
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid has a molecular weight of 779.77 g/mol, XLogP of 8.68, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-cyclohexylpropanoic acid;3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 158188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).