(2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

About (2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100449) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is (2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	(2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID	126100449
Molecular Formula	C31H35N3O5S
Molecular Weight	561.70 g/mol
Exact Mass	561.23
IUPAC Name	(2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILES	C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC
InChI	InChI=1S/C31H35N3O5S/c1-7-17-39-24-16-15-21(18-25(24)38-10-4)19-26-29(35)34-28(22-13-11-12-14-23(22)37-6)27(20(5)32-31(34)40-26)30(36)33(8-2)9-3/h7,11-16,18-19,28H,1,8-10,17H2,2-6H3/b26-19+/t28-/m0/s1
InChIKey	BVOFJEYWPCUIQO-QWYUUOJISA-N
XLogP	4.08
TPSA	82.36 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100449) is (2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC.

What is the InChIKey of (2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is BVOFJEYWPCUIQO-QWYUUOJISA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-7-17-39-24-16-15-21(18-25(24)38-10-4)19-26-29(35)34-28(22-13-11-12-14-23(22)37-6)27(20(5)32-31(34)40-26)30(36)33(8-2)9-3/h7,11-16,18-19,28H,1,8-10,17H2,2-6H3/b26-19+/t28-/m0/s1.

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

(2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126100449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).