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

C12H15N5O6S2 — CID 11710832

IUPAC2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(Nc2nc(C)c(CCO[N+](=O)[O-])s2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H15N5O6S2/c1-7-9(3-5-22-16(18)19)24-11(13-7)15-12-14-8(2)10(25-12)4-6-23-17(20)21/h3-6H2,1-2H3,(H,13,14,15)
InChIKeyWBRWDTXJRPROAO-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.46
Rot. Bonds10

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

2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 11710832) has the molecular formula C12H15N5O6S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID11710832
Molecular FormulaC12H15N5O6S2
Molecular Weight389.42 g/mol
Exact Mass389.05
IUPAC Name2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate
SMILESCc1nc(Nc2nc(C)c(CCO[N+](=O)[O-])s2)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C12H15N5O6S2/c1-7-9(3-5-22-16(18)19)24-11(13-7)15-12-14-8(2)10(25-12)4-6-23-17(20)21/h3-6H2,1-2H3,(H,13,14,15)
InChIKeyWBRWDTXJRPROAO-UHFFFAOYSA-N
XLogP2.46
TPSA142.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate (CID 11710832) is 2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate is Cc1nc(Nc2nc(C)c(CCO[N+](=O)[O-])s2)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is WBRWDTXJRPROAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O6S2/c1-7-9(3-5-22-16(18)19)24-11(13-7)15-12-14-8(2)10(25-12)4-6-23-17(20)21/h3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate?
2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 389.42 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 11710832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).