3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one

C25H17N3O2S — CID 4006186

IUPAC3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(NN=C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H17N3O2S/c29-24-20(15-19-13-7-8-14-22(19)30-24)21-16-31-25(26-21)28-27-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16H,(H,26,28)
InChIKeyIFMLFYKEYFNDRS-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.78
Rot. Bonds5

About 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one

3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 4006186) has the molecular formula C25H17N3O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID4006186
Molecular FormulaC25H17N3O2S
Molecular Weight423.50 g/mol
Exact Mass423.10
IUPAC Name3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(NN=C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H17N3O2S/c29-24-20(15-19-13-7-8-14-22(19)30-24)21-16-31-25(26-21)28-27-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16H,(H,26,28)
InChIKeyIFMLFYKEYFNDRS-UHFFFAOYSA-N
XLogP5.78
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900301
3-[2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900476
3-[2-(2-cyclohexylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 2851169
6-chloro-3-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853770
3-[2-[(2E)-2-hex-5-en-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900382
3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900385
3-[2-(benzylamino)-1,3-thiazol-4-yl]chromen-2-one
CID 3612453
3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3792994
3-hydroxy-4-[4-[C-methyl-N-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenyl]chromen-2-one
CID 139210840
3-[2-[(2E)-2-[(2-bromo-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 156580018
3-[2-[(2Z)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 171979289
3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
CID 71419333

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one (CID 4006186) is 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(NN=C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is IFMLFYKEYFNDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O2S/c29-24-20(15-19-13-7-8-14-22(19)30-24)21-16-31-25(26-21)28-27-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16H,(H,26,28).
What are the key properties of 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one?
3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 423.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 4006186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).