N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C12H10Cl2N4O2S2 — CID 135517093

IUPACN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)s1
InChIInChI=1S/C12H10Cl2N4O2S2/c1-6-16-18-12(22-6)21-5-10(19)17-15-4-7-2-8(13)11(20)9(14)3-7/h2-4,20H,5H2,1H3,(H,17,19)/b15-4+
InChIKeyCGILZBXEWKCAQH-SYZQJQIISA-N
MW377.28 g/mol
LogP3.10
Rot. Bonds5

About N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 135517093) has the molecular formula C12H10Cl2N4O2S2 and a molecular weight of 377.28 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID135517093
Molecular FormulaC12H10Cl2N4O2S2
Molecular Weight377.28 g/mol
Exact Mass375.96
IUPAC NameN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)s1
InChIInChI=1S/C12H10Cl2N4O2S2/c1-6-16-18-12(22-6)21-5-10(19)17-15-4-7-2-8(13)11(20)9(14)3-7/h2-4,20H,5H2,1H3,(H,17,19)/b15-4+
InChIKeyCGILZBXEWKCAQH-SYZQJQIISA-N
XLogP3.10
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 135517093) is N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2)s1.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is CGILZBXEWKCAQH-SYZQJQIISA-N. The full InChI is InChI=1S/C12H10Cl2N4O2S2/c1-6-16-18-12(22-6)21-5-10(19)17-15-4-7-2-8(13)11(20)9(14)3-7/h2-4,20H,5H2,1H3,(H,17,19)/b15-4+.
What are the key properties of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 377.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135517093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).