2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide

C22H23IN6O2S — CID 999804

IUPAC2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide
SMILESC=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1ccccc1OC
InChIInChI=1S/C22H23IN6O2S/c1-3-12-29-20(14-24-18-10-8-17(23)9-11-18)26-28-22(29)32-15-21(30)27-25-13-16-6-4-5-7-19(16)31-2/h3-11,13,24H,1,12,14-15H2,2H3,(H,27,30)
InChIKeyPVOGJJVEPREMHP-UHFFFAOYSA-N
MW562.44 g/mol
LogP3.93
Rot. Bonds11

About 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide

2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 999804) has the molecular formula C22H23IN6O2S and a molecular weight of 562.44 g/mol. Its IUPAC name is 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide
PubChem CID999804
Molecular FormulaC22H23IN6O2S
Molecular Weight562.44 g/mol
Exact Mass562.06
IUPAC Name2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide
SMILESC=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1ccccc1OC
InChIInChI=1S/C22H23IN6O2S/c1-3-12-29-20(14-24-18-10-8-17(23)9-11-18)26-28-22(29)32-15-21(30)27-25-13-16-6-4-5-7-19(16)31-2/h3-11,13,24H,1,12,14-15H2,2H3,(H,27,30)
InChIKeyPVOGJJVEPREMHP-UHFFFAOYSA-N
XLogP3.93
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135533732
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135533735
(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135688437
(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136705959
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1222251
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19577348
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6023810
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1028098
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]acetamide
CID 51389057
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1225216
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5454837
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51389072

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide (CID 999804) is 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide is C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1ccccc1OC.
What is the InChIKey of 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is PVOGJJVEPREMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN6O2S/c1-3-12-29-20(14-24-18-10-8-17(23)9-11-18)26-28-22(29)32-15-21(30)27-25-13-16-6-4-5-7-19(16)31-2/h3-11,13,24H,1,12,14-15H2,2H3,(H,27,30).
What are the key properties of 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide?
2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 562.44 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 999804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).