2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one

C23H14BrN3O2S — CID 4318898

IUPAC2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cnc(NN=Cc2ccc(Br)cc2)s1
InChIInChI=1S/C23H14BrN3O2S/c24-16-8-5-14(6-9-16)12-26-27-23-25-13-21(30-23)19-11-18-17-4-2-1-3-15(17)7-10-20(18)29-22(19)28/h1-13H,(H,25,27)
InChIKeyNMLGXHQLWKTITM-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.28
Rot. Bonds4

About 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one

2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one (PubChem CID 4318898) has the molecular formula C23H14BrN3O2S and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one
PubChem CID4318898
Molecular FormulaC23H14BrN3O2S
Molecular Weight476.36 g/mol
Exact Mass475.00
IUPAC Name2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1cnc(NN=Cc2ccc(Br)cc2)s1
InChIInChI=1S/C23H14BrN3O2S/c24-16-8-5-14(6-9-16)12-26-27-23-25-13-21(30-23)19-11-18-17-4-2-1-3-15(17)7-10-20(18)29-22(19)28/h1-13H,(H,25,27)
InChIKeyNMLGXHQLWKTITM-UHFFFAOYSA-N
XLogP6.28
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.28
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one (CID 4318898) is 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1cnc(NN=Cc2ccc(Br)cc2)s1.
What is the InChIKey of 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one?
The InChIKey is NMLGXHQLWKTITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3O2S/c24-16-8-5-14(6-9-16)12-26-27-23-25-13-21(30-23)19-11-18-17-4-2-1-3-15(17)7-10-20(18)29-22(19)28/h1-13H,(H,25,27).
What are the key properties of 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one?
2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one has a molecular weight of 476.36 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 4318898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).