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

C23H25FN2O2S — CID 126212851

IUPAC4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc(CC)c(-c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C23H25FN2O2S/c1-4-6-15-28-19-13-9-17(10-14-19)22(27)25-23-26(3)21(20(5-2)29-23)16-7-11-18(24)12-8-16/h7-14H,4-6,15H2,1-3H3/b25-23-
InChIKeyZBQFEESDUOLYMG-BZZOAKBMSA-N
MW412.53 g/mol
LogP5.38
Rot. Bonds7

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

4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide (PubChem CID 126212851) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
PubChem CID126212851
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc(CC)c(-c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C23H25FN2O2S/c1-4-6-15-28-19-13-9-17(10-14-19)22(27)25-23-26(3)21(20(5-2)29-23)16-7-11-18(24)12-8-16/h7-14H,4-6,15H2,1-3H3/b25-23-
InChIKeyZBQFEESDUOLYMG-BZZOAKBMSA-N
XLogP5.38
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[4-(4-chlorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 126211698
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide
CID 126203694
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide
CID 126202750
5-chloro-N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 126205417
4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3682908
N-(5-ethyl-3-methyl-4-phenyl-1,3-thiazol-2-ylidene)pyridine-3-carboxamide
CID 4995666
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4119286

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide (CID 126212851) is 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide is CCCCOc1ccc(C(=O)/N=c2\sc(CC)c(-c3ccc(F)cc3)n2C)cc1.
What is the InChIKey of 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is ZBQFEESDUOLYMG-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-4-6-15-28-19-13-9-17(10-14-19)22(27)25-23-26(3)21(20(5-2)29-23)16-7-11-18(24)12-8-16/h7-14H,4-6,15H2,1-3H3/b25-23-.
What are the key properties of 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide?
4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 412.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 126212851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).