N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide

C23H14N2O4S — CID 5087562

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C23H14N2O4S/c26-17-10-9-13(11-15(17)23-25-16-6-2-4-8-21(16)30-23)24-22(28)20-12-18(27)14-5-1-3-7-19(14)29-20/h1-12,26H,(H,24,28)
InChIKeyKPOZEYGBODQCCY-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.03
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 5087562) has the molecular formula C23H14N2O4S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide
PubChem CID5087562
Molecular FormulaC23H14N2O4S
Molecular Weight414.44 g/mol
Exact Mass414.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C23H14N2O4S/c26-17-10-9-13(11-15(17)23-25-16-6-2-4-8-21(16)30-23)24-22(28)20-12-18(27)14-5-1-3-7-19(14)29-20/h1-12,26H,(H,24,28)
InChIKeyKPOZEYGBODQCCY-UHFFFAOYSA-N
XLogP5.03
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide (CID 5087562) is N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide?
The InChIKey is KPOZEYGBODQCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O4S/c26-17-10-9-13(11-15(17)23-25-16-6-2-4-8-21(16)30-23)24-22(28)20-12-18(27)14-5-1-3-7-19(14)29-20/h1-12,26H,(H,24,28).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 5087562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).