3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

C27H21ClF3N3O4S — CID 10053886

IUPAC3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C27H21ClF3N3O4S/c28-20-7-9-21(10-8-20)34(15-17-1-3-19(4-2-17)25(37)32-14-13-24(35)36)26-33-23(16-39-26)18-5-11-22(12-6-18)38-27(29,30)31/h1-12,16H,13-15H2,(H,32,37)(H,35,36)
InChIKeyXEECUIDWJQYSIO-UHFFFAOYSA-N
MW576.00 g/mol
LogP6.90
Rot. Bonds10

About 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 10053886) has the molecular formula C27H21ClF3N3O4S and a molecular weight of 576.00 g/mol. Its IUPAC name is 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
PubChem CID10053886
Molecular FormulaC27H21ClF3N3O4S
Molecular Weight576.00 g/mol
Exact Mass575.09
IUPAC Name3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C27H21ClF3N3O4S/c28-20-7-9-21(10-8-20)34(15-17-1-3-19(4-2-17)25(37)32-14-13-24(35)36)26-33-23(16-39-26)18-5-11-22(12-6-18)38-27(29,30)31/h1-12,16H,13-15H2,(H,32,37)(H,35,36)
InChIKeyXEECUIDWJQYSIO-UHFFFAOYSA-N
XLogP6.90
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.00
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Aminothiazole, 16
CID 10030697
Aminothiazole, 19
CID 10393937
Aminothiazole, 22
CID 20775791
Aminothiazole, 26
CID 20776096
Thiazole, 28
CID 22496358
Aminothiazole, 3
CID 22496365
Aminothiazole, 20
CID 22496441
Aminothiazole, 8
CID 22496445
Thiazole, 29
CID 22496448
Aminothiazole, 6
CID 22496449
N-benzyl-2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172659
4-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 25645542

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid (CID 10053886) is 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
The InChIKey is XEECUIDWJQYSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O4S/c28-20-7-9-21(10-8-20)34(15-17-1-3-19(4-2-17)25(37)32-14-13-24(35)36)26-33-23(16-39-26)18-5-11-22(12-6-18)38-27(29,30)31/h1-12,16H,13-15H2,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 576.00 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chloro-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10053886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).