3-(phenothiazine-10-carbonyl)chromen-2-one

C22H13NO3S — CID 1187403

IUPAC3-(phenothiazine-10-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H13NO3S/c24-21(15-13-14-7-1-4-10-18(14)26-22(15)25)23-16-8-2-5-11-19(16)27-20-12-6-3-9-17(20)23/h1-13H
InChIKeyBHBVXAYARHGVFR-UHFFFAOYSA-N
MW371.42 g/mol
LogP5.24
Rot. Bonds1

About 3-(phenothiazine-10-carbonyl)chromen-2-one

3-(phenothiazine-10-carbonyl)chromen-2-one (PubChem CID 1187403) has the molecular formula C22H13NO3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-(phenothiazine-10-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(phenothiazine-10-carbonyl)chromen-2-one
PubChem CID1187403
Molecular FormulaC22H13NO3S
Molecular Weight371.42 g/mol
Exact Mass371.06
IUPAC Name3-(phenothiazine-10-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H13NO3S/c24-21(15-13-14-7-1-4-10-18(14)26-22(15)25)23-16-8-2-5-11-19(16)27-20-12-6-3-9-17(20)23/h1-13H
InChIKeyBHBVXAYARHGVFR-UHFFFAOYSA-N
XLogP5.24
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(phenothiazine-10-carbonyl)chromen-2-one?
The IUPAC name of 3-(phenothiazine-10-carbonyl)chromen-2-one (CID 1187403) is 3-(phenothiazine-10-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(phenothiazine-10-carbonyl)chromen-2-one?
The canonical SMILES for 3-(phenothiazine-10-carbonyl)chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3-(phenothiazine-10-carbonyl)chromen-2-one?
The InChIKey is BHBVXAYARHGVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO3S/c24-21(15-13-14-7-1-4-10-18(14)26-22(15)25)23-16-8-2-5-11-19(16)27-20-12-6-3-9-17(20)23/h1-13H.
What are the key properties of 3-(phenothiazine-10-carbonyl)chromen-2-one?
3-(phenothiazine-10-carbonyl)chromen-2-one has a molecular weight of 371.42 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenothiazine-10-carbonyl)chromen-2-one is sourced from PubChem (CID 1187403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).