4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide

C15H17N3O4S — CID 75452335

IUPAC4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide
SMILESCC(C)c1nc(CCNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H17N3O4S/c1-9(2)15-17-11(8-23-15)5-6-16-14(20)10-3-4-13(19)12(7-10)18(21)22/h3-4,7-9,19H,5-6H2,1-2H3,(H,16,20)
InChIKeyKIRRTGXMAHJOAJ-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.85
Rot. Bonds6

About 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide

4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide (PubChem CID 75452335) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide
PubChem CID75452335
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide
SMILESCC(C)c1nc(CCNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H17N3O4S/c1-9(2)15-17-11(8-23-15)5-6-16-14(20)10-3-4-13(19)12(7-10)18(21)22/h3-4,7-9,19H,5-6H2,1-2H3,(H,16,20)
InChIKeyKIRRTGXMAHJOAJ-UHFFFAOYSA-N
XLogP2.85
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
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

5-acetyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]thiophene-3-carboxamide
CID 118770282
2-[2-ethoxy-4-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]phenoxy]acetic acid
CID 119183061
1-N,4-N-bis[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzene-1,4-dicarboxamide
CID 56561374
N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-(1,2-thiazol-5-yl)benzamide
CID 169411645
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 36749772
4-hydroxy-N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-3-nitrobenzamide
CID 75504945
5-chloro-6-oxo-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-1H-pyridine-3-carboxamide
CID 91761022
3-methyl-4-nitro-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7163672
5-(methylsulfamoyl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]furan-3-carboxamide
CID 126784875
4-hydroxy-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-nitrobenzamide
CID 75521552
4-chloro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-3-nitrobenzamide
CID 7518536
2-amino-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]acetamide;dihydrochloride
CID 119869470

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The IUPAC name of 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide (CID 75452335) is 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide is CC(C)c1nc(CCNC(=O)c2ccc(O)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide?
The InChIKey is KIRRTGXMAHJOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-9(2)15-17-11(8-23-15)5-6-16-14(20)10-3-4-13(19)12(7-10)18(21)22/h3-4,7-9,19H,5-6H2,1-2H3,(H,16,20).
What are the key properties of 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide?
4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide has a molecular weight of 335.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 75452335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).