5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile

C13H12N4O2S — CID 21093483

IUPAC5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile
SMILESCC(C)c1nc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12N4O2S/c1-8(2)12-16-10(7-14)13(20-12)15-9-5-3-4-6-11(9)17(18)19/h3-6,8,15H,1-2H3
InChIKeyFNYVDQGVLAVEMS-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.79
Rot. Bonds4

About 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile

5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile (PubChem CID 21093483) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile
PubChem CID21093483
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile
SMILESCC(C)c1nc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12N4O2S/c1-8(2)12-16-10(7-14)13(20-12)15-9-5-3-4-6-11(9)17(18)19/h3-6,8,15H,1-2H3
InChIKeyFNYVDQGVLAVEMS-UHFFFAOYSA-N
XLogP3.79
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

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N-(2-nitrophenyl)-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine
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CID 69251400
2-(2-nitrophenyl)-5-(propan-2-ylamino)-1,3-oxazole-4-carbonitrile
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CID 142742599
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Frequently Asked Questions

What is the IUPAC name of 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile?
The IUPAC name of 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile (CID 21093483) is 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile is CC(C)c1nc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile?
The InChIKey is FNYVDQGVLAVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8(2)12-16-10(7-14)13(20-12)15-9-5-3-4-6-11(9)17(18)19/h3-6,8,15H,1-2H3.
What are the key properties of 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile?
5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile has a molecular weight of 288.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 21093483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).