4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile

C22H14N4O2S2 — CID 103597594

IUPAC4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(-c3ccnc(SCc4ccc([N+](=O)[O-])cc4)c3)n2)cc1
InChIInChI=1S/C22H14N4O2S2/c23-12-15-1-5-17(6-2-15)20-14-30-22(25-20)18-9-10-24-21(11-18)29-13-16-3-7-19(8-4-16)26(27)28/h1-11,14H,13H2
InChIKeyUFZOJKCJLFVQBR-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.94
Rot. Bonds6

About 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 103597594) has the molecular formula C22H14N4O2S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID103597594
Molecular FormulaC22H14N4O2S2
Molecular Weight430.51 g/mol
Exact Mass430.06
IUPAC Name4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(-c3ccnc(SCc4ccc([N+](=O)[O-])cc4)c3)n2)cc1
InChIInChI=1S/C22H14N4O2S2/c23-12-15-1-5-17(6-2-15)20-14-30-22(25-20)18-9-10-24-21(11-18)29-13-16-3-7-19(8-4-16)26(27)28/h1-11,14H,13H2
InChIKeyUFZOJKCJLFVQBR-UHFFFAOYSA-N
XLogP5.94
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole
CID 103597321
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063
4-[(4-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
CID 71303032
4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 43667845
4-[2-(4-cyanophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
CID 166436069
4-[2-(2-propan-2-yloxy-4-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 103597381
2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile
CID 10541420
N,N-dimethyl-2-[[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methylsulfanyl]ethanamine
CID 54356857
N-[3-[2-(2-benzylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 103597323
4-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 4301223
4-[4-[(4-nitrophenyl)methoxy]phenyl]-1,3-thiazol-2-amine
CID 2801363

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile (CID 103597594) is 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(-c3ccnc(SCc4ccc([N+](=O)[O-])cc4)c3)n2)cc1.
What is the InChIKey of 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is UFZOJKCJLFVQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2S2/c23-12-15-1-5-17(6-2-15)20-14-30-22(25-20)18-9-10-24-21(11-18)29-13-16-3-7-19(8-4-16)26(27)28/h1-11,14H,13H2.
What are the key properties of 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 430.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 103597594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).