3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid

C17H15F3N4O4S3 — CID 87382773

IUPAC3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESCc1nc(Nc2nnc(CCC(=O)O)s2)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N4O4S3/c1-8-14(9-3-4-11(31(2,27)28)10(7-9)17(18,19)20)30-15(21-8)22-16-24-23-12(29-16)5-6-13(25)26/h3-4,7H,5-6H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyODRRCOVMJZLJBR-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.15
Rot. Bonds7

About 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid

3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid (PubChem CID 87382773) has the molecular formula C17H15F3N4O4S3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid
PubChem CID87382773
Molecular FormulaC17H15F3N4O4S3
Molecular Weight492.53 g/mol
Exact Mass492.02
IUPAC Name3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid
SMILESCc1nc(Nc2nnc(CCC(=O)O)s2)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N4O4S3/c1-8-14(9-3-4-11(31(2,27)28)10(7-9)17(18,19)20)30-15(21-8)22-16-24-23-12(29-16)5-6-13(25)26/h3-4,7H,5-6H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyODRRCOVMJZLJBR-UHFFFAOYSA-N
XLogP4.15
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide
CID 11477412
tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate
CID 11454701
N-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 71480200
1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 86598413
[4-(2-chloro-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
CID 164587747
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 86598419
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 87292280
N-[5-(3-imidazol-1-yl-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 53429448
3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[4-hydroxy-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]propanoic acid
CID 91314073
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 122569718

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid (CID 87382773) is 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid is Cc1nc(Nc2nnc(CCC(=O)O)s2)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid?
The InChIKey is ODRRCOVMJZLJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4S3/c1-8-14(9-3-4-11(31(2,27)28)10(7-9)17(18,19)20)30-15(21-8)22-16-24-23-12(29-16)5-6-13(25)26/h3-4,7H,5-6H2,1-2H3,(H,25,26)(H,21,22,24).
What are the key properties of 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid?
3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid has a molecular weight of 492.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-1,3,4-thiadiazol-2-yl]propanoic acid is sourced from PubChem (CID 87382773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).