4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole

C18H13N3O2S2 — CID 76580254

IUPAC4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(CC(N=C=S)c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H13N3O2S2/c22-21(23)15-8-6-13(7-9-15)10-16(19-12-24)17-11-25-18(20-17)14-4-2-1-3-5-14/h1-9,11,16H,10H2
InChIKeyCBBVPEYJGLWZEO-UHFFFAOYSA-N
MW367.46 g/mol
LogP5.10
Rot. Bonds6

About 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole

4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole (PubChem CID 76580254) has the molecular formula C18H13N3O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole
PubChem CID76580254
Molecular FormulaC18H13N3O2S2
Molecular Weight367.46 g/mol
Exact Mass367.04
IUPAC Name4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(CC(N=C=S)c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H13N3O2S2/c22-21(23)15-8-6-13(7-9-15)10-16(19-12-24)17-11-25-18(20-17)14-4-2-1-3-5-14/h1-9,11,16H,10H2
InChIKeyCBBVPEYJGLWZEO-UHFFFAOYSA-N
XLogP5.10
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)
CID 159532057
4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methyl 2-isocyanoacetate;[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate
CID 157064043
azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)
CID 160557634
1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethanol
CID 64544117
[5-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-thiazol-4-yl]methyl formate
CID 58416252
tert-butyl N-[1-[[2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 76653712
N-methyl-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine
CID 77326965
N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
CID 64544498
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
methane;methyl N-[(2R)-1-[[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 158802663

Frequently Asked Questions

What is the IUPAC name of 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole (CID 76580254) is 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole is O=[N+]([O-])c1ccc(CC(N=C=S)c2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole?
The InChIKey is CBBVPEYJGLWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S2/c22-21(23)15-8-6-13(7-9-15)10-16(19-12-24)17-11-25-18(20-17)14-4-2-1-3-5-14/h1-9,11,16H,10H2.
What are the key properties of 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole?
4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole has a molecular weight of 367.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 76580254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).