(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C23H21N3O4S — CID 55817851

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 55817851) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
• PubChem CID: 55817851
• Molecular Formula: C23H21N3O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.13
• IUPAC Name: (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
• SMILES: Cc1cc2oc(=O)cc(COC(=O)c3sc(-c4ncccn4)nc3C)c2cc1C(C)C
• InChI: InChI=1S/C23H21N3O4S/c1-12(2)16-10-17-15(9-19(27)30-18(17)8-13(16)3)11-29-23(28)20-14(4)26-22(31-20)21-24-6-5-7-25-21/h5-10,12H,11H2,1-4H3
• InChIKey: KBPZPDFJCQTKPU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 95.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?

The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 55817851) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?

The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3sc(-c4ncccn4)nc3C)c2cc1C(C)C.

What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?

The InChIKey is KBPZPDFJCQTKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-12(2)16-10-17-15(9-19(27)30-18(17)8-13(16)3)11-29-23(28)20-14(4)26-22(31-20)21-24-6-5-7-25-21/h5-10,12H,11H2,1-4H3.

What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55817851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).