(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H22ClN5O3S — CID 136705969

IUPAC(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)N/N=C\c1cc(Cl)ccc1O
InChIInChI=1S/C22H22ClN5O3S/c1-3-11-28-20(14-31-18-7-5-4-6-8-18)25-27-22(28)32-15(2)21(30)26-24-13-16-12-17(23)9-10-19(16)29/h3-10,12-13,15,29H,1,11,14H2,2H3,(H,26,30)/b24-13-/t15-/m0/s1
InChIKeyKGHILLLLKWXIJN-PSHHWHLWSA-N
MW471.97 g/mol
LogP4.03
Rot. Bonds10

About (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 136705969) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID136705969
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)N/N=C\c1cc(Cl)ccc1O
InChIInChI=1S/C22H22ClN5O3S/c1-3-11-28-20(14-31-18-7-5-4-6-8-18)25-27-22(28)32-15(2)21(30)26-24-13-16-12-17(23)9-10-19(16)29/h3-10,12-13,15,29H,1,11,14H2,2H3,(H,26,30)/b24-13-/t15-/m0/s1
InChIKeyKGHILLLLKWXIJN-PSHHWHLWSA-N
XLogP4.03
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.03
H-Bond Donors ≤ 52
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

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-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135827617
N-(4-chloro-2-methylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3939340
(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
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135782042
3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78764551
(2R)-N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818987
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 55664857
2-[[5-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 2989038
(2S)-N-(ethylcarbamoyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2650482
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 46669071
N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418200

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (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) is (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)N/N=C\c1cc(Cl)ccc1O.
What is the InChIKey of (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KGHILLLLKWXIJN-PSHHWHLWSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-3-11-28-20(14-31-18-7-5-4-6-8-18)25-27-22(28)32-15(2)21(30)26-24-13-16-12-17(23)9-10-19(16)29/h3-10,12-13,15,29H,1,11,14H2,2H3,(H,26,30)/b24-13-/t15-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 471.97 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 136705969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).