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

C16H18FN3O3S2 — CID 18549927

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCC(C)CNC(=O)Nc1snc(SCc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C16H18FN3O3S2/c1-9(2)7-18-16(23)19-13-12(15(21)22)14(20-25-13)24-8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyRLFMRQNSQFODLB-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.05
Rot. Bonds7

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

3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18549927) has the molecular formula C16H18FN3O3S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18549927
Molecular FormulaC16H18FN3O3S2
Molecular Weight383.47 g/mol
Exact Mass383.08
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCC(C)CNC(=O)Nc1snc(SCc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C16H18FN3O3S2/c1-9(2)7-18-16(23)19-13-12(15(21)22)14(20-25-13)24-8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyRLFMRQNSQFODLB-UHFFFAOYSA-N
XLogP4.05
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18549927) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CC(C)CNC(=O)Nc1snc(SCc2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is RLFMRQNSQFODLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S2/c1-9(2)7-18-16(23)19-13-12(15(21)22)14(20-25-13)24-8-10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,21,22)(H2,18,19,23).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).