2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

C20H19N5O3S — CID 11958740

IUPAC2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESCCn1c(SCC(=O)NN=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C20H19N5O3S/c1-2-24-18-12-6-4-10-16(18)22-20(24)29-14-19(26)23-21-13-7-9-15-8-3-5-11-17(15)25(27)28/h3-13H,2,14H2,1H3,(H,23,26)/b9-7-,21-13?
InChIKeyAAIJCFQQRWBAFC-YUOMWLQJSA-N
MW409.47 g/mol
LogP3.87
Rot. Bonds8

About 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (PubChem CID 11958740) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
PubChem CID11958740
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESCCn1c(SCC(=O)NN=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIInChI=1S/C20H19N5O3S/c1-2-24-18-12-6-4-10-16(18)22-20(24)29-14-19(26)23-21-13-7-9-15-8-3-5-11-17(15)25(27)28/h3-13H,2,14H2,1H3,(H,23,26)/b9-7-,21-13?
InChIKeyAAIJCFQQRWBAFC-YUOMWLQJSA-N
XLogP3.87
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_C(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6506965
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6866044
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6811115
1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
CID 5112193
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652
2-[(3-ethyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 5050865
2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 3645533
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 3680614
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6804101
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 98145160
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6506969

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (CID 11958740) is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is CCn1c(SCC(=O)NN=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The InChIKey is AAIJCFQQRWBAFC-YUOMWLQJSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-2-24-18-12-6-4-10-16(18)22-20(24)29-14-19(26)23-21-13-7-9-15-8-3-5-11-17(15)25(27)28/h3-13H,2,14H2,1H3,(H,23,26)/b9-7-,21-13?.
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 409.47 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 11958740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).