(2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

About (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 21229305) has the molecular formula C31H29N3O8S and a molecular weight of 603.65 g/mol. Its IUPAC name is (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name	(2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID	21229305
Molecular Formula	C31H29N3O8S
Molecular Weight	603.65 g/mol
Exact Mass	603.17
IUPAC Name	(2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILES	CCC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
InChI	InChI=1S/C31H29N3O8S/c1-7-22(35)27-17(3)32-31-33(28(27)19-13-24(39-4)29(41-6)25(14-19)40-5)30(36)26(43-31)15-20-10-11-23(42-20)18-9-8-16(2)21(12-18)34(37)38/h8-15,28H,7H2,1-6H3/b26-15-
InChIKey	HUVYMSUUGFPPTO-YSMPRRRNSA-N
XLogP	4.72
TPSA	135.40 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 21229305) is (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is HUVYMSUUGFPPTO-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H29N3O8S/c1-7-22(35)27-17(3)32-31-33(28(27)19-13-24(39-4)29(41-6)25(14-19)40-5)30(36)26(43-31)15-20-10-11-23(42-20)18-9-8-16(2)21(12-18)34(37)38/h8-15,28H,7H2,1-6H3/b26-15-.

What are the key properties of (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 603.65 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-6-propanoyl-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 21229305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).