4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide

C27H22ClN5O5S2 — CID 158926706

IUPAC4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
SMILESCc1cc(C(=O)Nc2ncc([N+](=O)[O-])s2)ccc1Cl.Cc1cnc(NC(=O)c2ccc(-c3ccccc3C)o2)s1
InChIInChI=1S/C16H14N2O2S.C11H8ClN3O3S/c1-10-5-3-4-6-12(10)13-7-8-14(20-13)15(19)18-16-17-9-11(2)21-16;1-6-4-7(2-3-8(6)12)10(16)14-11-13-5-9(19-11)15(17)18/h3-9H,1-2H3,(H,17,18,19);2-5H,1H3,(H,13,14,16)
InChIKeyJINOSHBNZHWVEJ-UHFFFAOYSA-N
MW596.09 g/mol
LogP7.54
Rot. Bonds6

About 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide

4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide (PubChem CID 158926706) has the molecular formula C27H22ClN5O5S2 and a molecular weight of 596.09 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
PubChem CID158926706
Molecular FormulaC27H22ClN5O5S2
Molecular Weight596.09 g/mol
Exact Mass595.08
IUPAC Name4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
SMILESCc1cc(C(=O)Nc2ncc([N+](=O)[O-])s2)ccc1Cl.Cc1cnc(NC(=O)c2ccc(-c3ccccc3C)o2)s1
InChIInChI=1S/C16H14N2O2S.C11H8ClN3O3S/c1-10-5-3-4-6-12(10)13-7-8-14(20-13)15(19)18-16-17-9-11(2)21-16;1-6-4-7(2-3-8(6)12)10(16)14-11-13-5-9(19-11)15(17)18/h3-9H,1-2H3,(H,17,18,19);2-5H,1H3,(H,13,14,16)
InChIKeyJINOSHBNZHWVEJ-UHFFFAOYSA-N
XLogP7.54
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 81307785
5-(4-bromophenyl)-N-(5-nitro-1,3-thiazol-2-yl)furan-2-carboxamide
CID 71459570
5-nitro-N-(5-nitro-1,3-thiazol-2-yl)furan-2-carboxamide
CID 3749457
5-(4-acetylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 18081234
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3454612
4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
4-fluoro-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 63212388
N-(3,4-dichlorophenyl)-5-(2-methyl-4-nitrophenyl)furan-2-carboxamide
CID 1123621
3-chloro-4-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 62165491
3-methoxy-4-[(2-methylphenyl)methoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 145489208
5-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 945346
4-hydrazinyl-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 63211746

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide (CID 158926706) is 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide is Cc1cc(C(=O)Nc2ncc([N+](=O)[O-])s2)ccc1Cl.Cc1cnc(NC(=O)c2ccc(-c3ccccc3C)o2)s1.
What is the InChIKey of 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide?
The InChIKey is JINOSHBNZHWVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S.C11H8ClN3O3S/c1-10-5-3-4-6-12(10)13-7-8-14(20-13)15(19)18-16-17-9-11(2)21-16;1-6-4-7(2-3-8(6)12)10(16)14-11-13-5-9(19-11)15(17)18/h3-9H,1-2H3,(H,17,18,19);2-5H,1H3,(H,13,14,16).
What are the key properties of 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide?
4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide has a molecular weight of 596.09 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide;5-(2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 158926706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).