3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C21H16FN3O3S — CID 122164710

IUPAC3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc(/C(C)=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1F
InChIInChI=1S/C21H16FN3O3S/c1-12(13-7-8-19(27-2)16(22)10-13)24-25-21-23-17(11-29-21)15-9-14-5-3-4-6-18(14)28-20(15)26/h3-11H,1-2H3,(H,23,25)/b24-12+
InChIKeyMTCMNWPGJDIHFH-WYMPLXKRSA-N
MW409.44 g/mol
LogP4.90
Rot. Bonds5

About 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 122164710) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID122164710
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1ccc(/C(C)=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1F
InChIInChI=1S/C21H16FN3O3S/c1-12(13-7-8-19(27-2)16(22)10-13)24-25-21-23-17(11-29-21)15-9-14-5-3-4-6-18(14)28-20(15)26/h3-11H,1-2H3,(H,23,25)/b24-12+
InChIKeyMTCMNWPGJDIHFH-WYMPLXKRSA-N
XLogP4.90
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[N'-(1-Phenyl-ethylidene)-hydrazino]-thiazol-4-yl}-chromen-2-one
CID 9566706
(E)-3-(2-(2-(1-(4-bromophenyl)ethylidene)hydrazinyl)thiazol-4-yl)-2H-chromen-2-one (6e)
CID 56692999
(E)-3-(2-(2-(1-(2-bromophenyl)ethylidene)hydrazinyl)thiazol-4-yl)-2H-chromen-2-one (6c)
CID 122164707
3-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 5418753
3-{2-[(2E)-2-(butan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 9616536
3-[2-[(3-Methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899431
3-[2-[(4-Methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899432
3-[2-[(2-Phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899442
3-(2-(2-cyclohexylidenehydrazinyl)thiazol-4-yl)-2H-chromen-2-one
CID 2851169
3-(1-{[4-(2,5-Dimethyl-phenyl)-thiazol-2-yl]-hydrazono}-ethyl)-chromen-2-one
CID 9594694
2-[(E)-N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzo[f]chromen-3-one
CID 9594696
ethyl 4-methyl-2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-5-carboxylate
CID 155540353

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 122164710) is 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is COc1ccc(/C(C)=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1F.
What is the InChIKey of 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is MTCMNWPGJDIHFH-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12(13-7-8-19(27-2)16(22)10-13)24-25-21-23-17(11-29-21)15-9-14-5-3-4-6-18(14)28-20(15)26/h3-11H,1-2H3,(H,23,25)/b24-12+.
What are the key properties of 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 409.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 122164710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).