6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C19H11BrClN3O2S — CID 3123909

IUPAC6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1csc(NN=Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H11BrClN3O2S/c20-13-3-6-17-12(7-13)8-15(18(25)26-17)16-10-27-19(23-16)24-22-9-11-1-4-14(21)5-2-11/h1-10H,(H,23,24)
InChIKeyLWUGDHUDLKCRNQ-UHFFFAOYSA-N
MW460.74 g/mol
LogP5.78
Rot. Bonds4

About 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 3123909) has the molecular formula C19H11BrClN3O2S and a molecular weight of 460.74 g/mol. Its IUPAC name is 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID3123909
Molecular FormulaC19H11BrClN3O2S
Molecular Weight460.74 g/mol
Exact Mass458.94
IUPAC Name6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1csc(NN=Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H11BrClN3O2S/c20-13-3-6-17-12(7-13)8-15(18(25)26-17)16-10-27-19(23-16)24-22-9-11-1-4-14(21)5-2-11/h1-10H,(H,23,24)
InChIKeyLWUGDHUDLKCRNQ-UHFFFAOYSA-N
XLogP5.78
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
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-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one
CID 3387814
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-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one
CID 6074308
3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3792994
6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 139225890
3-[2-[(2E)-2-[(2-bromo-5-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 156580018
6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
CID 6245440
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 1038778
6-chloro-3-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853770
4-[4-[(Z)-[[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 127050458
6-chloro-3-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 15853771
N-[(Z)-(4-bromophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533320

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 3123909) is 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1csc(NN=Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is LWUGDHUDLKCRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClN3O2S/c20-13-3-6-17-12(7-13)8-15(18(25)26-17)16-10-27-19(23-16)24-22-9-11-1-4-14(21)5-2-11/h1-10H,(H,23,24).
What are the key properties of 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 460.74 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 3123909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).