3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one

C28H18N2O2S — CID 21361919

IUPAC3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one
SMILESO=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C28H18N2O2S/c31-28-23(27-29-24-13-7-8-14-26(24)33-27)17-19-15-16-22(18-25(19)32-28)30(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H
InChIKeyDNURWSHVBFASMN-UHFFFAOYSA-N
MW446.53 g/mol
LogP7.54
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one (PubChem CID 21361919) has the molecular formula C28H18N2O2S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one
PubChem CID21361919
Molecular FormulaC28H18N2O2S
Molecular Weight446.53 g/mol
Exact Mass446.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one
SMILESO=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C28H18N2O2S/c31-28-23(27-29-24-13-7-8-14-26(24)33-27)17-19-15-16-22(18-25(19)32-28)30(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H
InChIKeyDNURWSHVBFASMN-UHFFFAOYSA-N
XLogP7.54
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one (CID 21361919) is 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one is O=c1oc2cc(N(c3ccccc3)c3ccccc3)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one?
The InChIKey is DNURWSHVBFASMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O2S/c31-28-23(27-29-24-13-7-8-14-26(24)33-27)17-19-15-16-22(18-25(19)32-28)30(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-18H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one has a molecular weight of 446.53 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(N-phenylanilino)chromen-2-one is sourced from PubChem (CID 21361919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).