2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid

C20H16Cl2N2O3S — CID 75269827

IUPAC2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-17(28-19(23-11)16-13(21)8-5-9-14(16)22)18(25)24-15(20(26)27)10-12-6-3-2-4-7-12/h2-9,15H,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyJKIAYOKFLYVMAE-UHFFFAOYSA-N
MW435.33 g/mol
LogP4.85
Rot. Bonds6

About 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid

2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 75269827) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID75269827
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC Name2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-17(28-19(23-11)16-13(21)8-5-9-14(16)22)18(25)24-15(20(26)27)10-12-6-3-2-4-7-12/h2-9,15H,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyJKIAYOKFLYVMAE-UHFFFAOYSA-N
XLogP4.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
CID 71949658
(2R)-4-methyl-2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 119363922
(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361483
2-(2,6-dichlorophenyl)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 42537023
2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 18072824
2-(2,6-dichlorophenyl)-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 52899426
2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 56919999
N-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 124735038
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
N-benzhydryl-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 39084136
4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 9123977

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 75269827) is 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid is Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JKIAYOKFLYVMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-11-17(28-19(23-11)16-13(21)8-5-9-14(16)22)18(25)24-15(20(26)27)10-12-6-3-2-4-7-12/h2-9,15H,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid?
2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 435.33 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 75269827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).