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

C20H14BrN3O2S — CID 56692999

IUPAC3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1
InChIInChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+
InChIKeyCMZRBLFQISWUPQ-FSJBWODESA-N
MW440.32 g/mol
LogP5.52
Rot. Bonds4

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

3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 56692999) has the molecular formula C20H14BrN3O2S and a molecular weight of 440.32 g/mol. Its IUPAC name is 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID56692999
Molecular FormulaC20H14BrN3O2S
Molecular Weight440.32 g/mol
Exact Mass439.00
IUPAC Name3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESC/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1
InChIInChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+
InChIKeyCMZRBLFQISWUPQ-FSJBWODESA-N
XLogP5.52
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 56692999) is 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is CMZRBLFQISWUPQ-FSJBWODESA-N. The full InChI is InChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+.
What are the key properties of 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 440.32 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 56692999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).