disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane

C18H14NNa2O7PS2 — CID 159665485

About disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane

disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane (PubChem CID 159665485) has the molecular formula C18H14NNa2O7PS2 and a molecular weight of 497.40 g/mol. Its IUPAC name is disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane.

Molecular Properties

• Compound Name: disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
• PubChem CID: 159665485
• Molecular Formula: C18H14NNa2O7PS2
• Molecular Weight: 497.40 g/mol
• Exact Mass: 496.97
• IUPAC Name: disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane
• SMILES: COc1ccc(-c2cnsc2-c2cc(OC)c3c(c2)OCO3)cc1SP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H16NO7PS2.2Na/c1-23-13-4-3-10(7-16(13)29-27(20,21)22)12-8-19-28-18(12)11-5-14(24-2)17-15(6-11)25-9-26-17;;/h3-8H,9H2,1-2H3,(H2,20,21,22);;/q;2*+1/p-2
• InChIKey: DZZAPTCCCXYTTA-UHFFFAOYSA-L
• XLogP: -2.85
• TPSA: 113.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?

The IUPAC name of disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane (CID 159665485) is disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane.

What is the SMILES notation for disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?

The canonical SMILES for disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane is COc1ccc(-c2cnsc2-c2cc(OC)c3c(c2)OCO3)cc1SP(=O)([O-])[O-].[Na+].[Na+].

What is the InChIKey of disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?

The InChIKey is DZZAPTCCCXYTTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16NO7PS2.2Na/c1-23-13-4-3-10(7-16(13)29-27(20,21)22)12-8-19-28-18(12)11-5-14(24-2)17-15(6-11)25-9-26-17;;/h3-8H,9H2,1-2H3,(H2,20,21,22);;/q;2*+1/p-2.

What are the key properties of disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane?

disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane has a molecular weight of 497.40 g/mol, XLogP of -2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-thiazol-4-yl]phenyl]sulfanyl-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 159665485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).