N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide

C16H11Cl2N5OS — CID 13482029

IUPACN-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide
SMILESCC(=O)/N=c1\sc(/N=N/c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2N5OS/c1-10(24)19-16-23(14-8-4-12(18)5-9-14)22-15(25-16)21-20-13-6-2-11(17)3-7-13/h2-9H,1H3/b19-16-,21-20+
InChIKeyIKTRFSPKFDCVLI-RGWYIFMJSA-N
MW392.27 g/mol
LogP5.10
Rot. Bonds3

About N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide

N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide (PubChem CID 13482029) has the molecular formula C16H11Cl2N5OS and a molecular weight of 392.27 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide
PubChem CID13482029
Molecular FormulaC16H11Cl2N5OS
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC NameN-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide
SMILESCC(=O)/N=c1\sc(/N=N/c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2N5OS/c1-10(24)19-16-23(14-8-4-12(18)5-9-14)22-15(25-16)21-20-13-6-2-11(17)3-7-13/h2-9H,1H3/b19-16-,21-20+
InChIKeyIKTRFSPKFDCVLI-RGWYIFMJSA-N
XLogP5.10
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.27
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide (CID 13482029) is N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide is CC(=O)/N=c1\sc(/N=N/c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide?
The InChIKey is IKTRFSPKFDCVLI-RGWYIFMJSA-N. The full InChI is InChI=1S/C16H11Cl2N5OS/c1-10(24)19-16-23(14-8-4-12(18)5-9-14)22-15(25-16)21-20-13-6-2-11(17)3-7-13/h2-9H,1H3/b19-16-,21-20+.
What are the key properties of N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide?
N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide has a molecular weight of 392.27 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-5-[(4-chlorophenyl)diazenyl]-1,3,4-thiadiazol-2-ylidene]acetamide is sourced from PubChem (CID 13482029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).