3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one

C21H16N2O4S — CID 1347448

IUPAC3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3csc(Nc4ccc(C(C)=O)cc4)n3)cc2c1
InChIInChI=1S/C21H16N2O4S/c1-12(24)13-3-5-15(6-4-13)22-21-23-18(11-28-21)17-10-14-9-16(26-2)7-8-19(14)27-20(17)25/h3-11H,1-2H3,(H,22,23)
InChIKeyAJMVIZTUUMRDSY-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.87
Rot. Bonds5

About 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one

3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one (PubChem CID 1347448) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
PubChem CID1347448
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3csc(Nc4ccc(C(C)=O)cc4)n3)cc2c1
InChIInChI=1S/C21H16N2O4S/c1-12(24)13-3-5-15(6-4-13)22-21-23-18(11-28-21)17-10-14-9-16(26-2)7-8-19(14)27-20(17)25/h3-11H,1-2H3,(H,22,23)
InChIKeyAJMVIZTUUMRDSY-UHFFFAOYSA-N
XLogP4.87
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The IUPAC name of 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one (CID 1347448) is 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The canonical SMILES for 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one is COc1ccc2oc(=O)c(-c3csc(Nc4ccc(C(C)=O)cc4)n3)cc2c1.
What is the InChIKey of 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The InChIKey is AJMVIZTUUMRDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-12(24)13-3-5-15(6-4-13)22-21-23-18(11-28-21)17-10-14-9-16(26-2)7-8-19(14)27-20(17)25/h3-11H,1-2H3,(H,22,23).
What are the key properties of 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one has a molecular weight of 392.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one is sourced from PubChem (CID 1347448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).