2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione

C18H10FN3O4S — CID 16610718

IUPAC2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H10FN3O4S/c19-11-6-4-10(5-7-11)16-20-12(9-27-16)8-21-17(23)13-2-1-3-14(22(25)26)15(13)18(21)24/h1-7,9H,8H2
InChIKeyYVGIEBIRUVCQSO-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.65
Rot. Bonds4

About 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione

2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione (PubChem CID 16610718) has the molecular formula C18H10FN3O4S and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione
PubChem CID16610718
Molecular FormulaC18H10FN3O4S
Molecular Weight383.36 g/mol
Exact Mass383.04
IUPAC Name2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H10FN3O4S/c19-11-6-4-10(5-7-11)16-20-12(9-27-16)8-21-17(23)13-2-1-3-14(22(25)26)15(13)18(21)24/h1-7,9H,8H2
InChIKeyYVGIEBIRUVCQSO-UHFFFAOYSA-N
XLogP3.65
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-Phenyl-1,3-thiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 604477
2-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1482048
2-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1473490
2-[(Dimethylamino)methyl]-3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]quinazolin-4-one
CID 2086912
(Z)-2-{4-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-1,3-thiazol-2-yl}-3-(4-fluorophenyl)-2-propenenitrile
CID 11958787
3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 54773738
N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
CID 127045640
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
CID 127046772
N-[2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
CID 127048157
2-[2-[2-(3-Fluorophenyl)-4-thiazolyl]ethyl]isoindole-1,3-dione
CID 1473493
5-Fluoro-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]isoindole-1,3-dione
CID 137662044
2-(2-{4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1-piperazinyl}ethyl)-1H-isoindole-1,3(2H)-dione hydrochloride
CID 2973832

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione (CID 16610718) is 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is YVGIEBIRUVCQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3O4S/c19-11-6-4-10(5-7-11)16-20-12(9-27-16)8-21-17(23)13-2-1-3-14(22(25)26)15(13)18(21)24/h1-7,9H,8H2.
What are the key properties of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione?
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 383.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 16610718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).