[1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate

C12H12N2O3S — CID 54670646

IUPAC[1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate
SMILESCc1ncsc1C(Cc1ccccc1)O[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c1-9-12(18-8-13-9)11(17-14(15)16)7-10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3
InChIKeyVVNRSZWPVRHDSM-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.94
Rot. Bonds5

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

[1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate (PubChem CID 54670646) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate.

Molecular Properties

Compound Name[1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate
PubChem CID54670646
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name[1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate
SMILESCc1ncsc1C(Cc1ccccc1)O[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c1-9-12(18-8-13-9)11(17-14(15)16)7-10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3
InChIKeyVVNRSZWPVRHDSM-UHFFFAOYSA-N
XLogP2.94
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate
CID 18714865
1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethanamine
CID 105084585
ethyl 2-anilino-2-(4-methyl-1,3-thiazol-5-yl)acetate
CID 102765950
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-phenylpropan-2-amine
CID 63281061
2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 18072824
4,5-dimethyldithiane;3,4-dimethylthiolane 1,1-dioxide;methane;4-methyl-5-propyl-1,3-thiazole;1-(4-methyl-1,3-thiazol-5-yl)propyl nitrate
CID 159729389
propan-2-yloxymethyl 2-(4-methyl-1,3-thiazol-5-yl)-2-phenylacetate
CID 174822877
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 102673756
2-benzyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119234033
2-(4-methyl-1,3-thiazol-5-yl)-2-sulfanylacetic acid
CID 21298330
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756143
2-(4-methyl-1,3-thiazol-5-yl)-2-(propylamino)acetic acid
CID 102765838

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate?
The IUPAC name of [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate (CID 54670646) is [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate.
What is the SMILES notation for [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate?
The canonical SMILES for [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate is Cc1ncsc1C(Cc1ccccc1)O[N+](=O)[O-].
What is the InChIKey of [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate?
The InChIKey is VVNRSZWPVRHDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-9-12(18-8-13-9)11(17-14(15)16)7-10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3.
What are the key properties of [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate?
[1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate has a molecular weight of 264.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-1,3-thiazol-5-yl)-2-phenylethyl] nitrate is sourced from PubChem (CID 54670646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).