N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide

C18H13N5O3S2 — CID 9467469

IUPACN-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)Nc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C18H13N5O3S2/c1-10-9-27-18(19-10)28-15-7-6-11(23(25)26)8-12(15)16(24)22-17-20-13-4-2-3-5-14(13)21-17/h2-9H,1H3,(H2,20,21,22,24)
InChIKeyDIWAQHFYBUBDOP-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.64
Rot. Bonds5

About N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide

N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide (PubChem CID 9467469) has the molecular formula C18H13N5O3S2 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide
PubChem CID9467469
Molecular FormulaC18H13N5O3S2
Molecular Weight411.47 g/mol
Exact Mass411.05
IUPAC NameN-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide
SMILESCc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)Nc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C18H13N5O3S2/c1-10-9-27-18(19-10)28-15-7-6-11(23(25)26)8-12(15)16(24)22-17-20-13-4-2-3-5-14(13)21-17/h2-9H,1H3,(H2,20,21,22,24)
InChIKeyDIWAQHFYBUBDOP-UHFFFAOYSA-N
XLogP4.64
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
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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Related Compounds

N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4554300
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4785487
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637548
N-(1H-benzimidazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60698274
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 4023864
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 16961974
ethyl 3-(1H-benzimidazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 27649380
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2640171
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42307025
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2078734
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636732
(3-carbamoylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 55641862

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide (CID 9467469) is N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)Nc2nc3ccccc3[nH]2)n1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide?
The InChIKey is DIWAQHFYBUBDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S2/c1-10-9-27-18(19-10)28-15-7-6-11(23(25)26)8-12(15)16(24)22-17-20-13-4-2-3-5-14(13)21-17/h2-9H,1H3,(H2,20,21,22,24).
What are the key properties of N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide?
N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide has a molecular weight of 411.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide is sourced from PubChem (CID 9467469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).