3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one

C24H17N2O2S+ — CID 139070255

IUPAC3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(Nc2ccccc2)[n+]1-c1ccccc1
InChIInChI=1S/C24H16N2O2S/c27-23-20(15-17-9-7-8-14-22(17)28-23)21-16-29-24(25-18-10-3-1-4-11-18)26(21)19-12-5-2-6-13-19/h1-16H/p+1
InChIKeyIEYGHRJWVXISQT-UHFFFAOYSA-O
MW397.48 g/mol
LogP5.54
Rot. Bonds4

About 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one

3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one (PubChem CID 139070255) has the molecular formula C24H17N2O2S+ and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one.

Molecular Properties

Compound Name3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one
PubChem CID139070255
Molecular FormulaC24H17N2O2S+
Molecular Weight397.48 g/mol
Exact Mass397.10
IUPAC Name3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(Nc2ccccc2)[n+]1-c1ccccc1
InChIInChI=1S/C24H16N2O2S/c27-23-20(15-17-9-7-8-14-22(17)28-23)21-16-29-24(25-18-10-3-1-4-11-18)26(21)19-12-5-2-6-13-19/h1-16H/p+1
InChIKeyIEYGHRJWVXISQT-UHFFFAOYSA-O
XLogP5.54
TPSA46.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one?
The IUPAC name of 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one (CID 139070255) is 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one.
What is the SMILES notation for 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one?
The canonical SMILES for 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1csc(Nc2ccccc2)[n+]1-c1ccccc1.
What is the InChIKey of 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one?
The InChIKey is IEYGHRJWVXISQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H16N2O2S/c27-23-20(15-17-9-7-8-14-22(17)28-23)21-16-29-24(25-18-10-3-1-4-11-18)26(21)19-12-5-2-6-13-19/h1-16H/p+1.
What are the key properties of 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one?
3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one has a molecular weight of 397.48 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-3-phenyl-1,3-thiazol-3-ium-4-yl)chromen-2-one is sourced from PubChem (CID 139070255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).