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

C19H16FN3O5S2 — CID 70684619

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C19H16FN3O5S2/c1-22(11-12-4-3-5-14(20)8-12)19(24)16-10-21-18(29-16)13-6-7-17(30(2,27)28)15(9-13)23(25)26/h3-10H,11H2,1-2H3
InChIKeyFQPVDBNCZQKCSP-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.53
Rot. Bonds6

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

N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 70684619) has the molecular formula C19H16FN3O5S2 and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID70684619
Molecular FormulaC19H16FN3O5S2
Molecular Weight449.49 g/mol
Exact Mass449.05
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C19H16FN3O5S2/c1-22(11-12-4-3-5-14(20)8-12)19(24)16-10-21-18(29-16)13-6-7-17(30(2,27)28)15(9-13)23(25)26/h3-10H,11H2,1-2H3
InChIKeyFQPVDBNCZQKCSP-UHFFFAOYSA-N
XLogP3.53
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 70684619) is N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide is CN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is FQPVDBNCZQKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5S2/c1-22(11-12-4-3-5-14(20)8-12)19(24)16-10-21-18(29-16)13-6-7-17(30(2,27)28)15(9-13)23(25)26/h3-10H,11H2,1-2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide?
N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70684619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).