4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide

C26H24ClN5O2S2 — CID 20618832

IUPAC4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide
SMILESC=C(OCC)c1ccc(NC(=O)c2ccc(-n3c(=S)[nH][nH]c3=S)cc2)cc1CNc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN5O2S2/c1-3-34-16(2)23-13-10-21(14-18(23)15-28-20-8-6-19(27)7-9-20)29-24(33)17-4-11-22(12-5-17)32-25(35)30-31-26(32)36/h4-14,28H,2-3,15H2,1H3,(H,29,33)(H,30,35)(H,31,36)
InChIKeyVVGPOKCNVFANRG-UHFFFAOYSA-N
MW538.10 g/mol
LogP7.12
Rot. Bonds9

About 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide

4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide (PubChem CID 20618832) has the molecular formula C26H24ClN5O2S2 and a molecular weight of 538.10 g/mol. Its IUPAC name is 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide
PubChem CID20618832
Molecular FormulaC26H24ClN5O2S2
Molecular Weight538.10 g/mol
Exact Mass537.11
IUPAC Name4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide
SMILESC=C(OCC)c1ccc(NC(=O)c2ccc(-n3c(=S)[nH][nH]c3=S)cc2)cc1CNc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN5O2S2/c1-3-34-16(2)23-13-10-21(14-18(23)15-28-20-8-6-19(27)7-9-20)29-24(33)17-4-11-22(12-5-17)32-25(35)30-31-26(32)36/h4-14,28H,2-3,15H2,1H3,(H,29,33)(H,30,35)(H,31,36)
InChIKeyVVGPOKCNVFANRG-UHFFFAOYSA-N
XLogP7.12
TPSA86.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.10
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
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ethyl N-[3-[(4-chlorophenyl)carbamoyl]phenyl]carbamate
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4-chloro-N-(3-methyl-4-sulfamoylphenyl)benzamide
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N-[3-amino-4-(diethylamino)phenyl]-4-chlorobenzamide
CID 91676407
4-[[2-(4-chloroanilino)acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26417233
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
2-chloro-5-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]-N,N-dimethylbenzamide
CID 55675331
4-chloro-N-[4-[ethenyl(ethyl)amino]-3-methylphenyl]benzamide
CID 143193165
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
N-(5-chloro-2-methylphenyl)-4-(ethylamino)benzamide
CID 62185728

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide?
The IUPAC name of 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide (CID 20618832) is 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide.
What is the SMILES notation for 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide?
The canonical SMILES for 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide is C=C(OCC)c1ccc(NC(=O)c2ccc(-n3c(=S)[nH][nH]c3=S)cc2)cc1CNc1ccc(Cl)cc1.
What is the InChIKey of 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide?
The InChIKey is VVGPOKCNVFANRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2S2/c1-3-34-16(2)23-13-10-21(14-18(23)15-28-20-8-6-19(27)7-9-20)29-24(33)17-4-11-22(12-5-17)32-25(35)30-31-26(32)36/h4-14,28H,2-3,15H2,1H3,(H,29,33)(H,30,35)(H,31,36).
What are the key properties of 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide?
4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide has a molecular weight of 538.10 g/mol, XLogP of 7.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-[3-[(4-chloroanilino)methyl]-4-(1-ethoxyethenyl)phenyl]benzamide is sourced from PubChem (CID 20618832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).