2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide

C13H10Cl3N5O2S — CID 6311857

IUPAC2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(NC(=O)C(Cl)Cl)s1)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl3N5O2S/c14-8-3-1-7(2-4-8)6-17-19-9(22)5-10-20-21-13(24-10)18-12(23)11(15)16/h1-4,6,11H,5H2,(H,19,22)(H,18,21,23)/b17-6-
InChIKeyCKBYSBWXMLFYLP-FMQZQXMHSA-N
MW406.68 g/mol
LogP2.63
Rot. Bonds6

About 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide

2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 6311857) has the molecular formula C13H10Cl3N5O2S and a molecular weight of 406.68 g/mol. Its IUPAC name is 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID6311857
Molecular FormulaC13H10Cl3N5O2S
Molecular Weight406.68 g/mol
Exact Mass404.96
IUPAC Name2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1nnc(NC(=O)C(Cl)Cl)s1)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl3N5O2S/c14-8-3-1-7(2-4-8)6-17-19-9(22)5-10-20-21-13(24-10)18-12(23)11(15)16/h1-4,6,11H,5H2,(H,19,22)(H,18,21,23)/b17-6-
InChIKeyCKBYSBWXMLFYLP-FMQZQXMHSA-N
XLogP2.63
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.68
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 6311857) is 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1nnc(NC(=O)C(Cl)Cl)s1)N/N=C\c1ccc(Cl)cc1.
What is the InChIKey of 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is CKBYSBWXMLFYLP-FMQZQXMHSA-N. The full InChI is InChI=1S/C13H10Cl3N5O2S/c14-8-3-1-7(2-4-8)6-17-19-9(22)5-10-20-21-13(24-10)18-12(23)11(15)16/h1-4,6,11H,5H2,(H,19,22)(H,18,21,23)/b17-6-.
What are the key properties of 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide?
2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 406.68 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[5-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 6311857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).