4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C26H29N5OS — CID 10389493

IUPAC4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCCCn1c(-c2ccccc2)cs/c1=N/N=C(\C)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H29N5OS/c1-5-6-17-30-23(21-13-9-7-10-14-21)18-33-26(30)28-27-19(2)24-20(3)29(4)31(25(24)32)22-15-11-8-12-16-22/h7-16,18H,5-6,17H2,1-4H3/b27-19+,28-26+
InChIKeyHNMXHPMKJVDHDT-GPXOMEDASA-N
MW459.62 g/mol
LogP5.14
Rot. Bonds7

About 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 10389493) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID10389493
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCCCn1c(-c2ccccc2)cs/c1=N/N=C(\C)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H29N5OS/c1-5-6-17-30-23(21-13-9-7-10-14-21)18-33-26(30)28-27-19(2)24-20(3)29(4)31(25(24)32)22-15-11-8-12-16-22/h7-16,18H,5-6,17H2,1-4H3/b27-19+,28-26+
InChIKeyHNMXHPMKJVDHDT-GPXOMEDASA-N
XLogP5.14
TPSA56.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 10389493) is 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCCCn1c(-c2ccccc2)cs/c1=N/N=C(\C)c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is HNMXHPMKJVDHDT-GPXOMEDASA-N. The full InChI is InChI=1S/C26H29N5OS/c1-5-6-17-30-23(21-13-9-7-10-14-21)18-33-26(30)28-27-19(2)24-20(3)29(4)31(25(24)32)22-15-11-8-12-16-22/h7-16,18H,5-6,17H2,1-4H3/b27-19+,28-26+.
What are the key properties of 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 459.62 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-C-methylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 10389493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).