6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C21H16ClN3O2S — CID 15853771

IUPAC6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC/C(=N\Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1)c1ccc(C)cc1
InChIInChI=1S/C21H16ClN3O2S/c1-12-3-5-14(6-4-12)13(2)24-25-21-23-18(11-28-21)17-10-15-9-16(22)7-8-19(15)27-20(17)26/h3-11H,1-2H3,(H,23,25)/b24-13+
InChIKeyUREBQNRAPGQZBW-ZMOGYAJESA-N
MW409.90 g/mol
LogP5.71
Rot. Bonds4

About 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 15853771) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID15853771
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC/C(=N\Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1)c1ccc(C)cc1
InChIInChI=1S/C21H16ClN3O2S/c1-12-3-5-14(6-4-12)13(2)24-25-21-23-18(11-28-21)17-10-15-9-16(22)7-8-19(15)27-20(17)26/h3-11H,1-2H3,(H,23,25)/b24-13+
InChIKeyUREBQNRAPGQZBW-ZMOGYAJESA-N
XLogP5.71
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.71
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

6-chloro-3-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853770
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
8-methoxy-3-[2-[(2Z)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 7573717
6-methoxy-3-[2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 172653636
4-(4-methylphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 5333462
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4-[4-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine
CID 139236117
3-[2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900476
8-methoxy-3-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 11144292
3-[2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900301
6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 4120818
6,8-dibromo-3-[2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 6014883
3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 3136095

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 15853771) is 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is C/C(=N\Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1)c1ccc(C)cc1.
What is the InChIKey of 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is UREBQNRAPGQZBW-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-12-3-5-14(6-4-12)13(2)24-25-21-23-18(11-28-21)17-10-15-9-16(22)7-8-19(15)27-20(17)26/h3-11H,1-2H3,(H,23,25)/b24-13+.
What are the key properties of 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 409.90 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 15853771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).