ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

C18H26N2O5S — CID 143129410

IUPACethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCC.COCCOCc1ccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)cc1
InChIInChI=1S/C16H20N2O5S.C2H6/c1-12-15(7-8-23-18(19)20)24-16(17-12)14-5-3-13(4-6-14)11-22-10-9-21-2;1-2/h3-6H,7-11H2,1-2H3;1-2H3
InChIKeyHGRMGQHWDAADSN-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.06
Rot. Bonds10

About ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate

ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (PubChem CID 143129410) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.

Molecular Properties

Compound Nameethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
PubChem CID143129410
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nameethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
SMILESCC.COCCOCc1ccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)cc1
InChIInChI=1S/C16H20N2O5S.C2H6/c1-12-15(7-8-23-18(19)20)24-16(17-12)14-5-3-13(4-6-14)11-22-10-9-21-2;1-2/h3-6H,7-11H2,1-2H3;1-2H3
InChIKeyHGRMGQHWDAADSN-UHFFFAOYSA-N
XLogP4.06
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(4-bromophenyl)-5-[(4-bromophenyl)methoxymethyl]-4-methyl-1,3-thiazole
CID 86302272
2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 90929242
ethane;methyl 3-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]propanoate
CID 145363237
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
2-[4-methyl-2-[[4-methyl-5-(2-nitrooxyethyl)-1,3-thiazol-2-yl]amino]-1,3-thiazol-5-yl]ethyl nitrate
CID 11710832
2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane
CID 143129381
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 79153259
2-(2-anilino-4-methyl-1,3-thiazol-5-yl)ethyl nitrate
CID 11492854
ethane;2-[4-methyl-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-1,3-thiazol-5-yl]ethyl nitrate
CID 143129458
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
CID 64662696
2-(4-methylphenyl)ethyl nitrate
CID 54378614
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 7517999

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The IUPAC name of ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate (CID 143129410) is ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate.
What is the SMILES notation for ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The canonical SMILES for ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is CC.COCCOCc1ccc(-c2nc(C)c(CCO[N+](=O)[O-])s2)cc1.
What is the InChIKey of ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
The InChIKey is HGRMGQHWDAADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S.C2H6/c1-12-15(7-8-23-18(19)20)24-16(17-12)14-5-3-13(4-6-14)11-22-10-9-21-2;1-2/h3-6H,7-11H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate?
ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate has a molecular weight of 382.48 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[4-(2-methoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethyl nitrate is sourced from PubChem (CID 143129410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).