3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one

C21H13N3O2S — CID 137286728

IUPAC3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc(/N=C/c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C21H13N3O2S/c25-21-16(9-13-5-1-4-8-18(13)26-21)20-24-19(12-27-20)23-11-14-10-22-17-7-3-2-6-15(14)17/h1-12,22H/b23-11+
InChIKeyOWADJCUUAKDRTK-FOKLQQMPSA-N
MW371.42 g/mol
LogP5.15
Rot. Bonds3

About 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one

3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 137286728) has the molecular formula C21H13N3O2S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one
PubChem CID137286728
Molecular FormulaC21H13N3O2S
Molecular Weight371.42 g/mol
Exact Mass371.07
IUPAC Name3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nc(/N=C/c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C21H13N3O2S/c25-21-16(9-13-5-1-4-8-18(13)26-21)20-24-19(12-27-20)23-11-14-10-22-17-7-3-2-6-15(14)17/h1-12,22H/b23-11+
InChIKeyOWADJCUUAKDRTK-FOKLQQMPSA-N
XLogP5.15
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one (CID 137286728) is 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nc(/N=C/c2c[nH]c3ccccc23)cs1.
What is the InChIKey of 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is OWADJCUUAKDRTK-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H13N3O2S/c25-21-16(9-13-5-1-4-8-18(13)26-21)20-24-19(12-27-20)23-11-14-10-22-17-7-3-2-6-15(14)17/h1-12,22H/b23-11+.
What are the key properties of 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one?
3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 371.42 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-1H-indol-3-ylmethylideneamino]-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 137286728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).