2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate

C16H22N4O6S2 — CID 11575583

IUPAC2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(CCCCc2nc(C)c(CCO[N+](=O)[O-])s2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6S2/c1-11-13(7-9-25-19(21)22)27-15(17-11)5-3-4-6-16-18-12(2)14(28-16)8-10-26-20(23)24/h3-10H2,1-2H3
InChIKeyKUVIICJGLMXNNN-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.28
Rot. Bonds13

About 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate

2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11575583) has the molecular formula C16H22N4O6S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11575583
Molecular FormulaC16H22N4O6S2
Molecular Weight430.51 g/mol
Exact Mass430.10
IUPAC Name2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(CCCCc2nc(C)c(CCO[N+](=O)[O-])s2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6S2/c1-11-13(7-9-25-19(21)22)27-15(17-11)5-3-4-6-16-18-12(2)14(28-16)8-10-26-20(23)24/h3-10H2,1-2H3
InChIKeyKUVIICJGLMXNNN-UHFFFAOYSA-N
XLogP3.28
TPSA130.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate (CID 11575583) is 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(CCCCc2nc(C)c(CCO[N+](=O)[O-])s2)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is KUVIICJGLMXNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S2/c1-11-13(7-9-25-19(21)22)27-15(17-11)5-3-4-6-16-18-12(2)14(28-16)8-10-26-20(23)24/h3-10H2,1-2H3.
What are the key properties of 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate?
2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 430.51 g/mol, XLogP of 3.28, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[4-[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]butyl]-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11575583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).