2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide

C19H15ClFN3O3S — CID 126202750

IUPAC2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide
SMILESCCc1s/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n(C)c1-c1ccc(F)cc1
InChIInChI=1S/C19H15ClFN3O3S/c1-3-16-17(11-4-6-12(21)7-5-11)23(2)19(28-16)22-18(25)14-9-8-13(24(26)27)10-15(14)20/h4-10H,3H2,1-2H3/b22-19-
InChIKeyOTGLJJZJBWYTQG-QOCHGBHMSA-N
MW419.87 g/mol
LogP4.76
Rot. Bonds4

About 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide

2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide (PubChem CID 126202750) has the molecular formula C19H15ClFN3O3S and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide
PubChem CID126202750
Molecular FormulaC19H15ClFN3O3S
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC Name2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide
SMILESCCc1s/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n(C)c1-c1ccc(F)cc1
InChIInChI=1S/C19H15ClFN3O3S/c1-3-16-17(11-4-6-12(21)7-5-11)23(2)19(28-16)22-18(25)14-9-8-13(24(26)27)10-15(14)20/h4-10H,3H2,1-2H3/b22-19-
InChIKeyOTGLJJZJBWYTQG-QOCHGBHMSA-N
XLogP4.76
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide
CID 126203831
N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide
CID 126202254
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
CID 126212851
5-chloro-N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 126205417
2,4-dichloro-N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 126209248
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
2,5-dichloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5142129
2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
N'-(2-chloro-4-nitrobenzoyl)-5-ethyl-4-methylthiophene-2-carbohydrazide
CID 9091403

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide (CID 126202750) is 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide is CCc1s/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n(C)c1-c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The InChIKey is OTGLJJZJBWYTQG-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S/c1-3-16-17(11-4-6-12(21)7-5-11)23(2)19(28-16)22-18(25)14-9-8-13(24(26)27)10-15(14)20/h4-10H,3H2,1-2H3/b22-19-.
What are the key properties of 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide has a molecular weight of 419.87 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 126202750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).