propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143532) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98143532
Molecular Formula	C29H30N2O6S
Molecular Weight	534.63 g/mol
Exact Mass	534.18
IUPAC Name	propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC
InChI	InChI=1S/C29H30N2O6S/c1-7-14-36-22-13-8-19(15-23(22)35-6)16-24-27(32)31-26(20-9-11-21(34-5)12-10-20)25(28(33)37-17(2)3)18(4)30-29(31)38-24/h7-13,15-17,26H,1,14H2,2-6H3/b24-16+/t26-/m0/s1
InChIKey	KSJZKQLCHHOELC-MKWGYRPRSA-N
XLogP	3.77
TPSA	88.35 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143532) is propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC.

What is the InChIKey of propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KSJZKQLCHHOELC-MKWGYRPRSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-7-14-36-22-13-8-19(15-23(22)35-6)16-24-27(32)31-26(20-9-11-21(34-5)12-10-20)25(28(33)37-17(2)3)18(4)30-29(31)38-24/h7-13,15-17,26H,1,14H2,2-6H3/b24-16+/t26-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).