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

C16H20N2O5S — CID 143129381

IUPAC2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane
SMILESCC.Cc1nc(Cc2ccc3c(c2)OCO3)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5S.C2H6/c1-9-13(4-5-21-16(17)18)22-14(15-9)7-10-2-3-11-12(6-10)20-8-19-11;1-2/h2-3,6H,4-5,7-8H2,1H3;1-2H3
InChIKeyAHFFSLCKBYZCNR-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.55
Rot. Bonds6

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

2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane (PubChem CID 143129381) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane
PubChem CID143129381
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane
SMILESCC.Cc1nc(Cc2ccc3c(c2)OCO3)sc1CCO[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5S.C2H6/c1-9-13(4-5-21-16(17)18)22-14(15-9)7-10-2-3-11-12(6-10)20-8-19-11;1-2/h2-3,6H,4-5,7-8H2,1H3;1-2H3
InChIKeyAHFFSLCKBYZCNR-UHFFFAOYSA-N
XLogP3.55
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[2-(2,3-diethylphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 90929242
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55650103
(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
CID 29427798
1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 79016741
[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate
CID 168971123
2-[2-[(3,4-dimethylphenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662495
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30732849
2-[4-methyl-2-(1-thiophen-2-ylethyl)-1,3-thiazol-5-yl]ethyl nitrate
CID 11695100
6-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methylpyridine
CID 123176959
N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 27863937
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
CID 30695106
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111776088

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane (CID 143129381) is 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane is CC.Cc1nc(Cc2ccc3c(c2)OCO3)sc1CCO[N+](=O)[O-].
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane?
The InChIKey is AHFFSLCKBYZCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S.C2H6/c1-9-13(4-5-21-16(17)18)22-14(15-9)7-10-2-3-11-12(6-10)20-8-19-11;1-2/h2-3,6H,4-5,7-8H2,1H3;1-2H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane?
2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane has a molecular weight of 352.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate;ethane is sourced from PubChem (CID 143129381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).