4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C18H16FN3OS2 — CID 4073188

IUPAC4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2sc(=S)n(-c3cc(C)ccc3F)c2N)cc1
InChIInChI=1S/C18H16FN3OS2/c1-10-3-6-12(7-4-10)21-17(23)15-16(20)22(18(24)25-15)14-9-11(2)5-8-13(14)19/h3-9H,20H2,1-2H3,(H,21,23)
InChIKeyJDIQSBZPMYGVSY-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.86
Rot. Bonds3

About 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 4073188) has the molecular formula C18H16FN3OS2 and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID4073188
Molecular FormulaC18H16FN3OS2
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC Name4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2sc(=S)n(-c3cc(C)ccc3F)c2N)cc1
InChIInChI=1S/C18H16FN3OS2/c1-10-3-6-12(7-4-10)21-17(23)15-16(20)22(18(24)25-15)14-9-11(2)5-8-13(14)19/h3-9H,20H2,1-2H3,(H,21,23)
InChIKeyJDIQSBZPMYGVSY-UHFFFAOYSA-N
XLogP4.86
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 4073188) is 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1ccc(NC(=O)c2sc(=S)n(-c3cc(C)ccc3F)c2N)cc1.
What is the InChIKey of 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is JDIQSBZPMYGVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS2/c1-10-3-6-12(7-4-10)21-17(23)15-16(20)22(18(24)25-15)14-9-11(2)5-8-13(14)19/h3-9H,20H2,1-2H3,(H,21,23).
What are the key properties of 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-fluoro-5-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 4073188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).