4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate

About 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate

4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7123006) has the molecular formula C26H24N3O9S- and a molecular weight of 554.56 g/mol. Its IUPAC name is 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name	4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID	7123006
Molecular Formula	C26H24N3O9S-
Molecular Weight	554.56 g/mol
Exact Mass	554.12
IUPAC Name	4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
InChI	InChI=1S/C26H25N3O9S/c1-6-38-25(32)21-13(2)27-26-28(22(21)15-7-8-17(35-3)18(12-15)36-4)24(31)20(39-26)11-14-9-16(29(33)34)23(30)19(10-14)37-5/h7-12,22,30H,6H2,1-5H3/p-1/b20-11-/t22-/m0/s1
InChIKey	ORAQNDMBKYAIHM-IYMWYRQMSA-M
XLogP	1.81
TPSA	154.55 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate?

The IUPAC name of 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate (CID 7123006) is 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate.

What is the SMILES notation for 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate?

The canonical SMILES for 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate?

The InChIKey is ORAQNDMBKYAIHM-IYMWYRQMSA-M. The full InChI is InChI=1S/C26H25N3O9S/c1-6-38-25(32)21-13(2)27-26-28(22(21)15-7-8-17(35-3)18(12-15)36-4)24(31)20(39-26)11-14-9-16(29(33)34)23(30)19(10-14)37-5/h7-12,22,30H,6H2,1-5H3/p-1/b20-11-/t22-/m0/s1.

What are the key properties of 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate?

4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 554.56 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7123006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).