4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile

C16H13N3O4S2 — CID 122329815

IUPAC4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13N3O4S2/c17-11-12-1-7-15(8-2-12)25(22,23)18-9-10-24-16(18)13-3-5-14(6-4-13)19(20)21/h1-8,16H,9-10H2
InChIKeyITRWDADDVGJPQK-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.90
Rot. Bonds4

About 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile

4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile (PubChem CID 122329815) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
PubChem CID122329815
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCSC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13N3O4S2/c17-11-12-1-7-15(8-2-12)25(22,23)18-9-10-24-16(18)13-3-5-14(6-4-13)19(20)21/h1-8,16H,9-10H2
InChIKeyITRWDADDVGJPQK-UHFFFAOYSA-N
XLogP2.90
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.90
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'}

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Related Compounds

(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
(2S)-3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 7014423
3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3616314
2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329683
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
CID 122329799
3-(4-fluorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 4108920
4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
CID 122330940
(2S)-2-(3-nitrophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 2055915
2-(3-nitrophenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 2877097
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518
(2S)-2-(1,2-dihydroacenaphthylen-5-yl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1118464

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile (CID 122329815) is 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCSC2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile?
The InChIKey is ITRWDADDVGJPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c17-11-12-1-7-15(8-2-12)25(22,23)18-9-10-24-16(18)13-3-5-14(6-4-13)19(20)21/h1-8,16H,9-10H2.
What are the key properties of 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile?
4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 122329815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).