4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C18H16FN3OS2 — CID 4112347

IUPAC4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2c(N)c(C(=O)Nc3ccccc3F)sc2=S)cc1C
InChIInChI=1S/C18H16FN3OS2/c1-10-7-8-12(9-11(10)2)22-16(20)15(25-18(22)24)17(23)21-14-6-4-3-5-13(14)19/h3-9H,20H2,1-2H3,(H,21,23)
InChIKeyVNEBZIGPFRXJHY-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.86
Rot. Bonds3

About 4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 4112347) has the molecular formula C18H16FN3OS2 and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID4112347
Molecular FormulaC18H16FN3OS2
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC Name4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2c(N)c(C(=O)Nc3ccccc3F)sc2=S)cc1C
InChIInChI=1S/C18H16FN3OS2/c1-10-7-8-12(9-11(10)2)22-16(20)15(25-18(22)24)17(23)21-14-6-4-3-5-13(14)19/h3-9H,20H2,1-2H3,(H,21,23)
InChIKeyVNEBZIGPFRXJHY-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-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 4112347) is 4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1ccc(-n2c(N)c(C(=O)Nc3ccccc3F)sc2=S)cc1C.
What is the InChIKey of 4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is VNEBZIGPFRXJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS2/c1-10-7-8-12(9-11(10)2)22-16(20)15(25-18(22)24)17(23)21-14-6-4-3-5-13(14)19/h3-9H,20H2,1-2H3,(H,21,23).
What are the key properties of 4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-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-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 4112347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).