[2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol

C12H11ClN2O3S — CID 117099046

IUPAC[2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
SMILESCCc1sc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc1CO
InChIInChI=1S/C12H11ClN2O3S/c1-2-11-9(6-16)14-12(19-11)7-3-4-8(13)10(5-7)15(17)18/h3-5,16H,2,6H2,1H3
InChIKeyWRYHESISOSCJFS-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.43
Rot. Bonds4

About [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol

[2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol (PubChem CID 117099046) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
PubChem CID117099046
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name[2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol
SMILESCCc1sc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc1CO
InChIInChI=1S/C12H11ClN2O3S/c1-2-11-9(6-16)14-12(19-11)7-3-4-8(13)10(5-7)15(17)18/h3-5,16H,2,6H2,1H3
InChIKeyWRYHESISOSCJFS-UHFFFAOYSA-N
XLogP3.43
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

ethyl 2-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703
5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine
CID 10448070
5-chloro-4-(4-chloro-3-nitrophenyl)-1-(difluoromethyl)-2-methylimidazole
CID 21266798
[2-(3,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 82435026
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
ethyl 2-(4-hydroxy-3-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 135737466
2-amino-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511440
6-(4-chloro-3-nitrophenyl)-2-propylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 50878439
4-(7-chloro-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 60835566
1-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-N-methylmethanamine
CID 107812054

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol (CID 117099046) is [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol is CCc1sc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc1CO.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol?
The InChIKey is WRYHESISOSCJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-2-11-9(6-16)14-12(19-11)7-3-4-8(13)10(5-7)15(17)18/h3-5,16H,2,6H2,1H3.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol?
[2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol has a molecular weight of 298.75 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-5-ethyl-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 117099046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).