N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide

C18H17N5O4S — CID 9333621

IUPACN'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide
SMILESC[C@@H](SCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H17N5O4S/c1-11(17-19-14-7-2-3-8-15(14)20-17)28-10-16(24)21-22-18(25)12-5-4-6-13(9-12)23(26)27/h2-9,11H,10H2,1H3,(H,19,20)(H,21,24)(H,22,25)/t11-/m1/s1
InChIKeyFIABQAVMZQDRKE-LLVKDONJSA-N
MW399.43 g/mol
LogP2.73
Rot. Bonds6

About N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide

N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide (PubChem CID 9333621) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide
PubChem CID9333621
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide
SMILESC[C@@H](SCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H17N5O4S/c1-11(17-19-14-7-2-3-8-15(14)20-17)28-10-16(24)21-22-18(25)12-5-4-6-13(9-12)23(26)27/h2-9,11H,10H2,1H3,(H,19,20)(H,21,24)(H,22,25)/t11-/m1/s1
InChIKeyFIABQAVMZQDRKE-LLVKDONJSA-N
XLogP2.73
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
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

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CID 2109149
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N-[3-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]phenyl]pyridine-4-carboxamide
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2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(3-bromophenyl)acetamide
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N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
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2-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
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2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
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2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide (CID 9333621) is N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide is C[C@@H](SCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.
What is the InChIKey of N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide?
The InChIKey is FIABQAVMZQDRKE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-11(17-19-14-7-2-3-8-15(14)20-17)28-10-16(24)21-22-18(25)12-5-4-6-13(9-12)23(26)27/h2-9,11H,10H2,1H3,(H,19,20)(H,21,24)(H,22,25)/t11-/m1/s1.
What are the key properties of N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide?
N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide has a molecular weight of 399.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 9333621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).