(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide

C22H23ClN6O2S — CID 135827617

IUPAC(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
SMILESC=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C22H23ClN6O2S/c1-3-12-29-20(14-24-18-10-8-17(23)9-11-18)26-28-22(29)32-15(2)21(31)27-25-13-16-6-4-5-7-19(16)30/h3-11,13,15,24,30H,1,12,14H2,2H3,(H,27,31)/b25-13+/t15-/m1/s1
InChIKeyIKHKDBXGQBTDKA-VSRRSJTHSA-N
MW470.99 g/mol
LogP4.07
Rot. Bonds10

About (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide

(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135827617) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135827617
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
SMILESC=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C22H23ClN6O2S/c1-3-12-29-20(14-24-18-10-8-17(23)9-11-18)26-28-22(29)32-15(2)21(31)27-25-13-16-6-4-5-7-19(16)30/h3-11,13,15,24,30H,1,12,14H2,2H3,(H,27,31)/b25-13+/t15-/m1/s1
InChIKeyIKHKDBXGQBTDKA-VSRRSJTHSA-N
XLogP4.07
TPSA104.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
CID 137195427
(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
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
(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 136705969
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 5079836
(2R)-2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]propanamide
CID 51389398
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 6018942
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide
CID 17048018
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
2-(4-chlorophenyl)sulfanyl-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135473290
(2S)-2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135851757

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide (CID 135827617) is (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide is C=CCn1c(CNc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1ccccc1O.
What is the InChIKey of (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is IKHKDBXGQBTDKA-VSRRSJTHSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-3-12-29-20(14-24-18-10-8-17(23)9-11-18)26-28-22(29)32-15(2)21(31)27-25-13-16-6-4-5-7-19(16)30/h3-11,13,15,24,30H,1,12,14H2,2H3,(H,27,31)/b25-13+/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide?
(2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 470.99 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135827617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).