4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole

C14H15N3O2S — CID 62541762

IUPAC4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
SMILESCc1ccc(-c2csc(C3CCCN3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2S/c1-9-4-5-10(7-13(9)17(18)19)12-8-20-14(16-12)11-3-2-6-15-11/h4-5,7-8,11,15H,2-3,6H2,1H3
InChIKeyXSBSHBMHOKEWSB-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.45
Rot. Bonds3

About 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole

4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole (PubChem CID 62541762) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
PubChem CID62541762
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole
SMILESCc1ccc(-c2csc(C3CCCN3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2S/c1-9-4-5-10(7-13(9)17(18)19)12-8-20-14(16-12)11-3-2-6-15-11/h4-5,7-8,11,15H,2-3,6H2,1H3
InChIKeyXSBSHBMHOKEWSB-UHFFFAOYSA-N
XLogP3.45
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole (CID 62541762) is 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole is Cc1ccc(-c2csc(C3CCCN3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole?
The InChIKey is XSBSHBMHOKEWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-4-5-10(7-13(9)17(18)19)12-8-20-14(16-12)11-3-2-6-15-11/h4-5,7-8,11,15H,2-3,6H2,1H3.
What are the key properties of 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole?
4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole has a molecular weight of 289.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-yl-1,3-thiazole is sourced from PubChem (CID 62541762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).