[2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid

C15H30N2O6P2S — CID 155562529

IUPAC[2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
SMILESCC(C)CCCC(C)CCc1csc(NCC(P(=O)(O)O)P(=O)(O)O)n1
InChIInChI=1S/C15H30N2O6P2S/c1-11(2)5-4-6-12(3)7-8-13-10-26-15(17-13)16-9-14(24(18,19)20)25(21,22)23/h10-12,14H,4-9H2,1-3H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyUBBGRWZEBUYSIE-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.63
Rot. Bonds12

About [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid

[2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid (PubChem CID 155562529) has the molecular formula C15H30N2O6P2S and a molecular weight of 428.43 g/mol. Its IUPAC name is [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
PubChem CID155562529
Molecular FormulaC15H30N2O6P2S
Molecular Weight428.43 g/mol
Exact Mass428.13
IUPAC Name[2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid
SMILESCC(C)CCCC(C)CCc1csc(NCC(P(=O)(O)O)P(=O)(O)O)n1
InChIInChI=1S/C15H30N2O6P2S/c1-11(2)5-4-6-12(3)7-8-13-10-26-15(17-13)16-9-14(24(18,19)20)25(21,22)23/h10-12,14H,4-9H2,1-3H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyUBBGRWZEBUYSIE-UHFFFAOYSA-N
XLogP3.63
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid (CID 155562529) is [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid is CC(C)CCCC(C)CCc1csc(NCC(P(=O)(O)O)P(=O)(O)O)n1.
What is the InChIKey of [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid?
The InChIKey is UBBGRWZEBUYSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O6P2S/c1-11(2)5-4-6-12(3)7-8-13-10-26-15(17-13)16-9-14(24(18,19)20)25(21,22)23/h10-12,14H,4-9H2,1-3H3,(H,16,17)(H2,18,19,20)(H2,21,22,23).
What are the key properties of [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid?
[2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid has a molecular weight of 428.43 g/mol, XLogP of 3.63, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3,7-dimethyloctyl)-1,3-thiazol-2-yl]amino]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 155562529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).