N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H15Cl2N5O2S — CID 135781976

IUPACN-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)N/N=C\c2cc(Cl)ccc2O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N5O2S/c1-25-17(11-2-4-13(19)5-3-11)23-24-18(25)28-10-16(27)22-21-9-12-8-14(20)6-7-15(12)26/h2-9,26H,10H2,1H3,(H,22,27)/b21-9-
InChIKeyXSCMACJNIKIBFZ-NKVSQWTQSA-N
MW436.32 g/mol
LogP3.74
Rot. Bonds6

About N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135781976) has the molecular formula C18H15Cl2N5O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135781976
Molecular FormulaC18H15Cl2N5O2S
Molecular Weight436.32 g/mol
Exact Mass435.03
IUPAC NameN-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)N/N=C\c2cc(Cl)ccc2O)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N5O2S/c1-25-17(11-2-4-13(19)5-3-11)23-24-18(25)28-10-16(27)22-21-9-12-8-14(20)6-7-15(12)26/h2-9,26H,10H2,1H3,(H,22,27)/b21-9-
InChIKeyXSCMACJNIKIBFZ-NKVSQWTQSA-N
XLogP3.74
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135613134
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1282666
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136764624
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6884710
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135650577
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135549802
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3833766
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716255
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135446803
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 135435561
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 136715302
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641659

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135781976) is N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)N/N=C\c2cc(Cl)ccc2O)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XSCMACJNIKIBFZ-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S/c1-25-17(11-2-4-13(19)5-3-11)23-24-18(25)28-10-16(27)22-21-9-12-8-14(20)6-7-15(12)26/h2-9,26H,10H2,1H3,(H,22,27)/b21-9-.
What are the key properties of N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135781976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).