[5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate

About [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate

[5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate (PubChem CID 158930273) has the molecular formula C30H31N3O8S and a molecular weight of 593.66 g/mol. Its IUPAC name is [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate.

Molecular Properties

Compound Name	[5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate
PubChem CID	158930273
Molecular Formula	C30H31N3O8S
Molecular Weight	593.66 g/mol
Exact Mass	593.18
IUPAC Name	[5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([NH2+][O-])c4)o3)c(=O)n2C1c1cc(OC)ccc1OC.O
InChI	InChI=1S/C30H29N3O7S.H2O/c1-6-39-29(35)26-17(3)31-30-33(27(26)21-14-19(37-4)9-12-24(21)38-5)28(34)25(41-30)15-20-10-11-23(40-20)18-8-7-16(2)22(13-18)32-36;/h7-15,27H,6,32H2,1-5H3;1H2/b25-15-;
InChIKey	ARGSJWATLNALKP-WMJMVBMNSA-N
XLogP	2.25
TPSA	163.43 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate?

The IUPAC name of [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate (CID 158930273) is [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate.

What is the SMILES notation for [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate?

The canonical SMILES for [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)c([NH2+][O-])c4)o3)c(=O)n2C1c1cc(OC)ccc1OC.O.

What is the InChIKey of [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate?

The InChIKey is ARGSJWATLNALKP-WMJMVBMNSA-N. The full InChI is InChI=1S/C30H29N3O7S.H2O/c1-6-39-29(35)26-17(3)31-30-33(27(26)21-14-19(37-4)9-12-24(21)38-5)28(34)25(41-30)15-20-10-11-23(40-20)18-8-7-16(2)22(13-18)32-36;/h7-15,27H,6,32H2,1-5H3;1H2/b25-15-;.

What are the key properties of [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate?

[5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate has a molecular weight of 593.66 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(Z)-[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-methylphenyl]-oxidoazanium;hydrate is sourced from PubChem (CID 158930273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).