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

C23H14N2O4S — CID 135452029

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H14N2O4S/c26-18-12-14(9-10-15(18)22-25-17-6-2-4-8-20(17)30-22)24-21(27)16-11-13-5-1-3-7-19(13)29-23(16)28/h1-12,26H,(H,24,27)
InChIKeySPUWZYPJLNARHJ-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.03
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide (PubChem CID 135452029) has the molecular formula C23H14N2O4S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide
PubChem CID135452029
Molecular FormulaC23H14N2O4S
Molecular Weight414.44 g/mol
Exact Mass414.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H14N2O4S/c26-18-12-14(9-10-15(18)22-25-17-6-2-4-8-20(17)30-22)24-21(27)16-11-13-5-1-3-7-19(13)29-23(16)28/h1-12,26H,(H,24,27)
InChIKeySPUWZYPJLNARHJ-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': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide (CID 135452029) is N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide?
The InChIKey is SPUWZYPJLNARHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O4S/c26-18-12-14(9-10-15(18)22-25-17-6-2-4-8-20(17)30-22)24-21(27)16-11-13-5-1-3-7-19(13)29-23(16)28/h1-12,26H,(H,24,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-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-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 135452029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).