(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

C23H20ClF3N4O4S — CID 52933907

IUPAC(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)cs1)C(=O)O
InChIInChI=1S/C23H20ClF3N4O4S/c1-11(2)18(21(33)34)31-19(32)20-29-17(10-36-20)12-3-6-14(7-4-12)28-22(35)30-16-8-5-13(9-15(16)24)23(25,26)27/h3-11,18H,1-2H3,(H,31,32)(H,33,34)(H2,28,30,35)/t18-/m0/s1
InChIKeyRFAIGVAUAZSKTA-SFHVURJKSA-N
MW540.95 g/mol
LogP5.97
Rot. Bonds7

About (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 52933907) has the molecular formula C23H20ClF3N4O4S and a molecular weight of 540.95 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID52933907
Molecular FormulaC23H20ClF3N4O4S
Molecular Weight540.95 g/mol
Exact Mass540.08
IUPAC Name(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)cs1)C(=O)O
InChIInChI=1S/C23H20ClF3N4O4S/c1-11(2)18(21(33)34)31-19(32)20-29-17(10-36-20)12-3-6-14(7-4-12)28-22(35)30-16-8-5-13(9-15(16)24)23(25,26)27/h3-11,18H,1-2H3,(H,31,32)(H,33,34)(H2,28,30,35)/t18-/m0/s1
InChIKeyRFAIGVAUAZSKTA-SFHVURJKSA-N
XLogP5.97
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52934823
methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52933908
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52934366
(2S)-2-[[2-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 67354364
(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid
CID 66572649
(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67352769
(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150889
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73352120
(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 66572309
5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-hydroxythiophene-2-carboxamide
CID 53374051
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
CID 141314135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 52933907) is (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)cs1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is RFAIGVAUAZSKTA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4S/c1-11(2)18(21(33)34)31-19(32)20-29-17(10-36-20)12-3-6-14(7-4-12)28-22(35)30-16-8-5-13(9-15(16)24)23(25,26)27/h3-11,18H,1-2H3,(H,31,32)(H,33,34)(H2,28,30,35)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 540.95 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 52933907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).