(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol

C12H12N2O3S2 — CID 78952061

IUPAC(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
SMILESCc1csc(Sc2ccc([C@@H](C)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N2O3S2/c1-7-6-18-12(13-7)19-11-4-3-9(8(2)15)5-10(11)14(16)17/h3-6,8,15H,1-2H3/t8-/m1/s1
InChIKeyURZAVWNLOCJAEC-MRVPVSSYSA-N
MW296.37 g/mol
LogP3.56
Rot. Bonds4

About (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol

(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol (PubChem CID 78952061) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
PubChem CID78952061
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
SMILESCc1csc(Sc2ccc([C@@H](C)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12N2O3S2/c1-7-6-18-12(13-7)19-11-4-3-9(8(2)15)5-10(11)14(16)17/h3-6,8,15H,1-2H3/t8-/m1/s1
InChIKeyURZAVWNLOCJAEC-MRVPVSSYSA-N
XLogP3.56
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1R)-1-[3-nitro-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]ethanol
CID 55238144
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
1-(3-nitro-4-phenylsulfanylphenyl)ethanol
CID 63813968
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55551482
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
N-cyclohexyl-N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27670596
2-methyl-3-[methyl-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]propanoic acid
CID 122111889
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol (CID 78952061) is (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol is Cc1csc(Sc2ccc([C@@H](C)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol?
The InChIKey is URZAVWNLOCJAEC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-7-6-18-12(13-7)19-11-4-3-9(8(2)15)5-10(11)14(16)17/h3-6,8,15H,1-2H3/t8-/m1/s1.
What are the key properties of (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol?
(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol has a molecular weight of 296.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol is sourced from PubChem (CID 78952061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).