2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C20H14ClN3OS2 — CID 1291699

IUPAC2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2cccc3ccccc23)s1)c1ccccc1Cl
InChIInChI=1S/C20H14ClN3OS2/c21-17-11-4-3-10-16(17)18(25)22-19-23-24-20(27-19)26-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,22,23,25)
InChIKeyDMSAOONPZWVSMD-UHFFFAOYSA-N
MW411.94 g/mol
LogP5.89
Rot. Bonds5

About 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1291699) has the molecular formula C20H14ClN3OS2 and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1291699
Molecular FormulaC20H14ClN3OS2
Molecular Weight411.94 g/mol
Exact Mass411.03
IUPAC Name2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2cccc3ccccc23)s1)c1ccccc1Cl
InChIInChI=1S/C20H14ClN3OS2/c21-17-11-4-3-10-16(17)18(25)22-19-23-24-20(27-19)26-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,22,23,25)
InChIKeyDMSAOONPZWVSMD-UHFFFAOYSA-N
XLogP5.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1291699) is 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2cccc3ccccc23)s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DMSAOONPZWVSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3OS2/c21-17-11-4-3-10-16(17)18(25)22-19-23-24-20(27-19)26-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,22,23,25).
What are the key properties of 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 411.94 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1291699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).