5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid

C21H20FN3O3S2 — CID 18550133

IUPAC5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(CSc2nsc(NC(=O)NC(C)c3ccc(F)cc3)c2C(=O)O)cc1
InChIInChI=1S/C21H20FN3O3S2/c1-12-3-5-14(6-4-12)11-29-19-17(20(26)27)18(30-25-19)24-21(28)23-13(2)15-7-9-16(22)10-8-15/h3-10,13H,11H2,1-2H3,(H,26,27)(H2,23,24,28)
InChIKeyNDNPNIRPGRCHBV-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.46
Rot. Bonds7

About 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid

5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550133) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid
PubChem CID18550133
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC Name5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid
SMILESCc1ccc(CSc2nsc(NC(=O)NC(C)c3ccc(F)cc3)c2C(=O)O)cc1
InChIInChI=1S/C21H20FN3O3S2/c1-12-3-5-14(6-4-12)11-29-19-17(20(26)27)18(30-25-19)24-21(28)23-13(2)15-7-9-16(22)10-8-15/h3-10,13H,11H2,1-2H3,(H,26,27)(H2,23,24,28)
InChIKeyNDNPNIRPGRCHBV-UHFFFAOYSA-N
XLogP5.46
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid (CID 18550133) is 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid is Cc1ccc(CSc2nsc(NC(=O)NC(C)c3ccc(F)cc3)c2C(=O)O)cc1.
What is the InChIKey of 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid?
The InChIKey is NDNPNIRPGRCHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c1-12-3-5-14(6-4-12)11-29-19-17(20(26)27)18(30-25-19)24-21(28)23-13(2)15-7-9-16(22)10-8-15/h3-10,13H,11H2,1-2H3,(H,26,27)(H2,23,24,28).
What are the key properties of 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid?
5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid has a molecular weight of 445.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)ethylcarbamoylamino]-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).