2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C13H13N3O3S — CID 959049

IUPAC2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H13N3O3S/c1-8(2)12(17)15-13-14-11(7-20-13)9-3-5-10(6-4-9)16(18)19/h3-8H,1-2H3,(H,14,15,17)
InChIKeyOSDLPCGDCSLHNU-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.31
Rot. Bonds4

About 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide

2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 959049) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID959049
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C13H13N3O3S/c1-8(2)12(17)15-13-14-11(7-20-13)9-3-5-10(6-4-9)16(18)19/h3-8H,1-2H3,(H,14,15,17)
InChIKeyOSDLPCGDCSLHNU-UHFFFAOYSA-N
XLogP3.31
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.31
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 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 959049) is 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide is CC(C)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is OSDLPCGDCSLHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8(2)12(17)15-13-14-11(7-20-13)9-3-5-10(6-4-9)16(18)19/h3-8H,1-2H3,(H,14,15,17).
What are the key properties of 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 291.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 959049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).