3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C17H20ClN3O3S2 — CID 18550746

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCC(CC)NC(=O)Nc1snc(SCc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C17H20ClN3O3S2/c1-3-12(4-2)19-17(24)20-14-13(16(22)23)15(21-26-14)25-9-10-5-7-11(18)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeyKPKICLFRJMDZNC-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.10
Rot. Bonds8

About 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18550746) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18550746
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCC(CC)NC(=O)Nc1snc(SCc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C17H20ClN3O3S2/c1-3-12(4-2)19-17(24)20-14-13(16(22)23)15(21-26-14)25-9-10-5-7-11(18)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeyKPKICLFRJMDZNC-UHFFFAOYSA-N
XLogP5.10
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18550746) is 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CCC(CC)NC(=O)Nc1snc(SCc2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is KPKICLFRJMDZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-3-12(4-2)19-17(24)20-14-13(16(22)23)15(21-26-14)25-9-10-5-7-11(18)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,22,23)(H2,19,20,24).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 413.95 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-(pentan-3-ylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).