3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide

C19H16FN3O4S — CID 46943815

IUPAC3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NCc2cccc([N+](=O)[O-])c2)sc(=O)n1Cc1ccccc1F
InChIInChI=1S/C19H16FN3O4S/c1-12-17(18(24)21-10-13-5-4-7-15(9-13)23(26)27)28-19(25)22(12)11-14-6-2-3-8-16(14)20/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeySKYWJKRLEQHESS-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.24
Rot. Bonds6

About 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide

3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide (PubChem CID 46943815) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
PubChem CID46943815
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)NCc2cccc([N+](=O)[O-])c2)sc(=O)n1Cc1ccccc1F
InChIInChI=1S/C19H16FN3O4S/c1-12-17(18(24)21-10-13-5-4-7-15(9-13)23(26)27)28-19(25)22(12)11-14-6-2-3-8-16(14)20/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeySKYWJKRLEQHESS-UHFFFAOYSA-N
XLogP3.24
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide (CID 46943815) is 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide is Cc1c(C(=O)NCc2cccc([N+](=O)[O-])c2)sc(=O)n1Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
The InChIKey is SKYWJKRLEQHESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-12-17(18(24)21-10-13-5-4-7-15(9-13)23(26)27)28-19(25)22(12)11-14-6-2-3-8-16(14)20/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide?
3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-4-methyl-N-[(3-nitrophenyl)methyl]-2-oxo-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46943815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).