N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide

C16H12Cl2N4OS2 — CID 4750980

IUPACN-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
SMILESO=C(CN(c1ccccc1)c1n[nH]c(=S)s1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2N4OS2/c17-10-6-7-12(18)13(8-10)19-14(23)9-22(11-4-2-1-3-5-11)15-20-21-16(24)25-15/h1-8H,9H2,(H,19,23)(H,21,24)
InChIKeyYSAJBFNWSIHYIT-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.28
Rot. Bonds5

About N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide

N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide (PubChem CID 4750980) has the molecular formula C16H12Cl2N4OS2 and a molecular weight of 411.34 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
PubChem CID4750980
Molecular FormulaC16H12Cl2N4OS2
Molecular Weight411.34 g/mol
Exact Mass409.98
IUPAC NameN-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
SMILESO=C(CN(c1ccccc1)c1n[nH]c(=S)s1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H12Cl2N4OS2/c17-10-6-7-12(18)13(8-10)19-14(23)9-22(11-4-2-1-3-5-11)15-20-21-16(24)25-15/h1-8H,9H2,(H,19,23)(H,21,24)
InChIKeyYSAJBFNWSIHYIT-UHFFFAOYSA-N
XLogP5.28
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide (CID 4750980) is N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide is O=C(CN(c1ccccc1)c1n[nH]c(=S)s1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The InChIKey is YSAJBFNWSIHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS2/c17-10-6-7-12(18)13(8-10)19-14(23)9-22(11-4-2-1-3-5-11)15-20-21-16(24)25-15/h1-8H,9H2,(H,19,23)(H,21,24).
What are the key properties of N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide has a molecular weight of 411.34 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide is sourced from PubChem (CID 4750980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).