(4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

C24H19NO5S — CID 16591387

About (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate

(4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 16591387) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
• PubChem CID: 16591387
• Molecular Formula: C24H19NO5S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.10
• IUPAC Name: (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
• SMILES: Cc1nc(COc2ccccc2/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cs1
• InChI: InChI=1S/C24H19NO5S/c1-15-11-24(27)30-22-12-19(8-9-20(15)22)29-23(26)10-7-17-5-3-4-6-21(17)28-13-18-14-31-16(2)25-18/h3-12,14H,13H2,1-2H3/b10-7+
• InChIKey: VCCFBJHOODEGMC-JXMROGBWSA-N
• XLogP: 5.06
• TPSA: 78.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?

The IUPAC name of (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate (CID 16591387) is (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate.

What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?

The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is Cc1nc(COc2ccccc2/C=C/C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cs1.

What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?

The InChIKey is VCCFBJHOODEGMC-JXMROGBWSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-15-11-24(27)30-22-12-19(8-9-20(15)22)29-23(26)10-7-17-5-3-4-6-21(17)28-13-18-14-31-16(2)25-18/h3-12,14H,13H2,1-2H3/b10-7+.

What are the key properties of (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate?

(4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 433.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-2-oxochromen-7-yl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 16591387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).