3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C22H17N3O3S — CID 135541769

IUPAC3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC=CCc1cccc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1O
InChIInChI=1S/C22H17N3O3S/c1-2-6-14-8-5-9-16(20(14)26)12-23-25-22-24-18(13-29-22)17-11-15-7-3-4-10-19(15)28-21(17)27/h2-5,7-13,26H,1,6H2,(H,24,25)/b23-12+
InChIKeyBMXUAOGMWQAFOZ-FSJBWODESA-N
MW403.46 g/mol
LogP4.80
Rot. Bonds6

About 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 135541769) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID135541769
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC=CCc1cccc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1O
InChIInChI=1S/C22H17N3O3S/c1-2-6-14-8-5-9-16(20(14)26)12-23-25-22-24-18(13-29-22)17-11-15-7-3-4-10-19(15)28-21(17)27/h2-5,7-13,26H,1,6H2,(H,24,25)/b23-12+
InChIKeyBMXUAOGMWQAFOZ-FSJBWODESA-N
XLogP4.80
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 135420006
3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 135457725
3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3792994
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-[(2E)-2-hex-5-en-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900382
3-[2-(2-benzhydrylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 4006186
3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900301
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
3-[2-[(2Z)-2-[[(1S)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 7365363
3-[2-(2-cyclohexylidenehydrazinyl)-1,3-thiazol-4-yl]chromen-2-one
CID 2851169
3-[2-(benzylamino)-1,3-thiazol-4-yl]chromen-2-one
CID 3612453

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 135541769) is 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is C=CCc1cccc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1O.
What is the InChIKey of 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is BMXUAOGMWQAFOZ-FSJBWODESA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-2-6-14-8-5-9-16(20(14)26)12-23-25-22-24-18(13-29-22)17-11-15-7-3-4-10-19(15)28-21(17)27/h2-5,7-13,26H,1,6H2,(H,24,25)/b23-12+.
What are the key properties of 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 403.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 135541769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).