N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C17H11ClFN3O3S — CID 108801075

IUPACN-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClFN3O3S/c1-9-15(26-17(20-9)10-2-5-12(19)6-3-10)16(23)21-13-7-4-11(18)8-14(13)22(24)25/h2-8H,1H3,(H,21,23)
InChIKeyOUMBGGXUOKDTRT-UHFFFAOYSA-N
MW391.81 g/mol
LogP5.07
Rot. Bonds4

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

N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 108801075) has the molecular formula C17H11ClFN3O3S and a molecular weight of 391.81 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID108801075
Molecular FormulaC17H11ClFN3O3S
Molecular Weight391.81 g/mol
Exact Mass391.02
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11ClFN3O3S/c1-9-15(26-17(20-9)10-2-5-12(19)6-3-10)16(23)21-13-7-4-11(18)8-14(13)22(24)25/h2-8H,1H3,(H,21,23)
InChIKeyOUMBGGXUOKDTRT-UHFFFAOYSA-N
XLogP5.07
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.81
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 27666998
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 52647652
N-(4-methoxy-2-nitrophenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 118986402
N-(4-chloro-2-pyridinyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788196
2-(4-fluorophenyl)-N-(4-iodo-2-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788184
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108801094
3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylbenzoic acid
CID 108801089
N-(4-chloro-2-methylphenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 26688807
N-[4-(carbamoylamino)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 33153477
2-(3-chlorophenyl)-N-(2,6-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60599394
2-(4-fluorophenyl)-N-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78823798
N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 19242142

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 108801075) is N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is OUMBGGXUOKDTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O3S/c1-9-15(26-17(20-9)10-2-5-12(19)6-3-10)16(23)21-13-7-4-11(18)8-14(13)22(24)25/h2-8H,1H3,(H,21,23).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 391.81 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 108801075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).