3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one

C19H10BrCl2N3O2S — CID 3387814

IUPAC3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one
SMILESO=c1oc2c(Cl)cc(Cl)cc2cc1-c1csc(NN=Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H10BrCl2N3O2S/c20-12-3-1-10(2-4-12)8-23-25-19-24-16(9-28-19)14-6-11-5-13(21)7-15(22)17(11)27-18(14)26/h1-9H,(H,24,25)
InChIKeyCYXKNLSEJQRXMQ-UHFFFAOYSA-N
MW495.19 g/mol
LogP6.43
Rot. Bonds4

About 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one

3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one (PubChem CID 3387814) has the molecular formula C19H10BrCl2N3O2S and a molecular weight of 495.19 g/mol. Its IUPAC name is 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one.

Molecular Properties

Compound Name3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one
PubChem CID3387814
Molecular FormulaC19H10BrCl2N3O2S
Molecular Weight495.19 g/mol
Exact Mass492.91
IUPAC Name3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one
SMILESO=c1oc2c(Cl)cc(Cl)cc2cc1-c1csc(NN=Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H10BrCl2N3O2S/c20-12-3-1-10(2-4-12)8-23-25-19-24-16(9-28-19)14-6-11-5-13(21)7-15(22)17(11)27-18(14)26/h1-9H,(H,24,25)
InChIKeyCYXKNLSEJQRXMQ-UHFFFAOYSA-N
XLogP6.43
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.19
LogP ≤ 56.43
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-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3123909
2-[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-4,6-dichlorophenol
CID 177477020
N-[(Z)-(4-bromophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533320
3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one
CID 6074308
N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 146050746
4-(4-bromophenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 22308276
N-[(Z)-(4-bromophenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533321
(E)-2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135426253
6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 162656639
N-[(4-bromo-3-chlorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579281
4-(2,4-dichlorophenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-amine
CID 6862717
4-(4-bromophenyl)-N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42370874

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one?
The IUPAC name of 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one (CID 3387814) is 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one.
What is the SMILES notation for 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one?
The canonical SMILES for 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one is O=c1oc2c(Cl)cc(Cl)cc2cc1-c1csc(NN=Cc2ccc(Br)cc2)n1.
What is the InChIKey of 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one?
The InChIKey is CYXKNLSEJQRXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrCl2N3O2S/c20-12-3-1-10(2-4-12)8-23-25-19-24-16(9-28-19)14-6-11-5-13(21)7-15(22)17(11)27-18(14)26/h1-9H,(H,24,25).
What are the key properties of 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one?
3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one has a molecular weight of 495.19 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one is sourced from PubChem (CID 3387814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).