2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C17H12N4O5S — CID 60594278

IUPAC2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-]
InChIInChI=1S/C17H12N4O5S/c1-10-5-6-13(21(25)26)8-14(10)16(22)19-17-18-15(9-27-17)11-3-2-4-12(7-11)20(23)24/h2-9H,1H3,(H,18,19,22)
InChIKeyABGGBSMXRVQTOU-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.80
Rot. Bonds3

About 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide

2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 60594278) has the molecular formula C17H12N4O5S and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID60594278
Molecular FormulaC17H12N4O5S
Molecular Weight384.40 g/mol
Exact Mass384.05
IUPAC Name2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-]
InChIInChI=1S/C17H12N4O5S/c1-10-5-6-13(21(25)26)8-14(10)16(22)19-17-18-15(9-27-17)11-3-2-4-12(7-11)20(23)24/h2-9H,1H3,(H,18,19,22)
InChIKeyABGGBSMXRVQTOU-UHFFFAOYSA-N
XLogP3.80
TPSA162.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity581

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 60594278) is 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-].
What is the InChIKey of 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is ABGGBSMXRVQTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S/c1-10-5-6-13(21(25)26)8-14(10)16(22)19-17-18-15(9-27-17)11-3-2-4-12(7-11)20(23)24/h2-9H,1H3,(H,18,19,22).
What are the key properties of 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 384.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 60594278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).