N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

C20H20N4O6S2 — CID 3437866

IUPACN-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H20N4O6S2/c1-30-18-5-3-2-4-17(18)23-16-7-6-14(24(26)27)10-15(16)22-20(23)31-11-19(25)21-13-8-9-32(28,29)12-13/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,25)
InChIKeyANLMQKNKWWBVQB-UHFFFAOYSA-N
MW476.54 g/mol
LogP2.34
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (PubChem CID 3437866) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
PubChem CID3437866
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H20N4O6S2/c1-30-18-5-3-2-4-17(18)23-16-7-6-14(24(26)27)10-15(16)22-20(23)31-11-19(25)21-13-8-9-32(28,29)12-13/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,25)
InChIKeyANLMQKNKWWBVQB-UHFFFAOYSA-N
XLogP2.34
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (CID 3437866) is N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is COc1ccccc1-n1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is ANLMQKNKWWBVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c1-30-18-5-3-2-4-17(18)23-16-7-6-14(24(26)27)10-15(16)22-20(23)31-11-19(25)21-13-8-9-32(28,29)12-13/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 476.54 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3437866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).