N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide

C18H13N5O3S — CID 112821488

IUPACN-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
SMILESCc1ccccc1-c1csc(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C18H13N5O3S/c1-10-4-2-3-5-12(10)15-9-27-18(19-15)20-17(24)16-13-8-11(23(25)26)6-7-14(13)21-22-16/h2-9H,1H3,(H,21,22)(H,19,20,24)
InChIKeyYEFSKVJSSKJIMM-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.16
Rot. Bonds4

About N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide

N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide (PubChem CID 112821488) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
PubChem CID112821488
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC NameN-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
SMILESCc1ccccc1-c1csc(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)n1
InChIInChI=1S/C18H13N5O3S/c1-10-4-2-3-5-12(10)15-9-27-18(19-15)20-17(24)16-13-8-11(23(25)26)6-7-14(13)21-22-16/h2-9H,1H3,(H,21,22)(H,19,20,24)
InChIKeyYEFSKVJSSKJIMM-UHFFFAOYSA-N
XLogP4.16
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.16
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

2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 39015982
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
CID 112816807
N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
CID 55979677
4-(2-methylphenyl)-N-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 135223031
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-indazole-3-carboxamide
CID 40672202
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 3331893
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
CID 3648030
2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552
N-(3-chlorophenyl)-5-nitro-1H-indazole-3-carboxamide
CID 35374426
6-nitro-4-oxo-N-phenyl-1H-cinnoline-3-carboxamide
CID 21241476
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 39016403

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide (CID 112821488) is N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide is Cc1ccccc1-c1csc(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)n1.
What is the InChIKey of N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is YEFSKVJSSKJIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c1-10-4-2-3-5-12(10)15-9-27-18(19-15)20-17(24)16-13-8-11(23(25)26)6-7-14(13)21-22-16/h2-9H,1H3,(H,21,22)(H,19,20,24).
What are the key properties of N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide?
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 112821488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).