N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide

C17H13N5O3S — CID 35412407

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13N5O3S/c1-21(9-15-18-13-4-2-3-5-14(13)26-15)17(23)16-11-8-10(22(24)25)6-7-12(11)19-20-16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVBHDXYRZRKHWBT-UHFFFAOYSA-N
MW367.39 g/mol
LogP3.35
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide (PubChem CID 35412407) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
PubChem CID35412407
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13N5O3S/c1-21(9-15-18-13-4-2-3-5-14(13)26-15)17(23)16-11-8-10(22(24)25)6-7-12(11)19-20-16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVBHDXYRZRKHWBT-UHFFFAOYSA-N
XLogP3.35
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
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

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060234
N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 9277496
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 134060274
N-methyl-N-[2-(2-methylphenoxy)ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 35413373
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
CID 8808890
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
CID 9392737
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393094
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393101

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide (CID 35412407) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is VBHDXYRZRKHWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S/c1-21(9-15-18-13-4-2-3-5-14(13)26-15)17(23)16-11-8-10(22(24)25)6-7-12(11)19-20-16/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 367.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 35412407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).