2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one

C25H16N4O2S — CID 137090975

IUPAC2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1csc(N/N=C/c2c[nH]c3ccccc23)n1
InChIInChI=1S/C25H16N4O2S/c30-24-20(11-19-17-6-2-1-5-15(17)9-10-23(19)31-24)22-14-32-25(28-22)29-27-13-16-12-26-21-8-4-3-7-18(16)21/h1-14,26H,(H,28,29)/b27-13+
InChIKeyQXORDPKRCMQMGJ-UVHMKAGCSA-N
MW436.50 g/mol
LogP6.00
Rot. Bonds4

About 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one

2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one (PubChem CID 137090975) has the molecular formula C25H16N4O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
PubChem CID137090975
Molecular FormulaC25H16N4O2S
Molecular Weight436.50 g/mol
Exact Mass436.10
IUPAC Name2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1csc(N/N=C/c2c[nH]c3ccccc23)n1
InChIInChI=1S/C25H16N4O2S/c30-24-20(11-19-17-6-2-1-5-15(17)9-10-23(19)31-24)22-14-32-25(28-22)29-27-13-16-12-26-21-8-4-3-7-18(16)21/h1-14,26H,(H,28,29)/b27-13+
InChIKeyQXORDPKRCMQMGJ-UVHMKAGCSA-N
XLogP6.00
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one (CID 137090975) is 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1csc(N/N=C/c2c[nH]c3ccccc23)n1.
What is the InChIKey of 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
The InChIKey is QXORDPKRCMQMGJ-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H16N4O2S/c30-24-20(11-19-17-6-2-1-5-15(17)9-10-23(19)31-24)22-14-32-25(28-22)29-27-13-16-12-26-21-8-4-3-7-18(16)21/h1-14,26H,(H,28,29)/b27-13+.
What are the key properties of 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one?
2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one has a molecular weight of 436.50 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 137090975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).