3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one

C18H12N2O3S — CID 5405778

IUPAC3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2cc1-c1csc(Nc2ccccc2)n1
InChIInChI=1S/C18H12N2O3S/c21-13-7-6-11-8-14(17(22)23-16(11)9-13)15-10-24-18(20-15)19-12-4-2-1-3-5-12/h1-10,21H,(H,19,20)
InChIKeySMJAIKLLIPKQPL-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.37
Rot. Bonds3

About 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one

3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one (PubChem CID 5405778) has the molecular formula C18H12N2O3S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one
PubChem CID5405778
Molecular FormulaC18H12N2O3S
Molecular Weight336.37 g/mol
Exact Mass336.06
IUPAC Name3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2cc1-c1csc(Nc2ccccc2)n1
InChIInChI=1S/C18H12N2O3S/c21-13-7-6-11-8-14(17(22)23-16(11)9-13)15-10-24-18(20-15)19-12-4-2-1-3-5-12/h1-10,21H,(H,19,20)
InChIKeySMJAIKLLIPKQPL-UHFFFAOYSA-N
XLogP4.37
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.37
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 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one?
The IUPAC name of 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one (CID 5405778) is 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one.
What is the SMILES notation for 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one?
The canonical SMILES for 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one is O=c1oc2cc(O)ccc2cc1-c1csc(Nc2ccccc2)n1.
What is the InChIKey of 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one?
The InChIKey is SMJAIKLLIPKQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S/c21-13-7-6-11-8-14(17(22)23-16(11)9-13)15-10-24-18(20-15)19-12-4-2-1-3-5-12/h1-10,21H,(H,19,20).
What are the key properties of 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one?
3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one has a molecular weight of 336.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilino-1,3-thiazol-4-yl)-7-hydroxychromen-2-one is sourced from PubChem (CID 5405778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).