4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C19H17ClN4O2S2 — CID 2295327

IUPAC4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H17ClN4O2S2/c1-2-12-3-9-15(10-4-12)21-16(25)11-27-19-24-23-18(28-19)22-17(26)13-5-7-14(20)8-6-13/h3-10H,2,11H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyFQRSRMUJASJSPW-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.74
Rot. Bonds7

About 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2295327) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2295327
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC Name4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C19H17ClN4O2S2/c1-2-12-3-9-15(10-4-12)21-16(25)11-27-19-24-23-18(28-19)22-17(26)13-5-7-14(20)8-6-13/h3-10H,2,11H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyFQRSRMUJASJSPW-UHFFFAOYSA-N
XLogP4.74
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 2295327) is 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FQRSRMUJASJSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c1-2-12-3-9-15(10-4-12)21-16(25)11-27-19-24-23-18(28-19)22-17(26)13-5-7-14(20)8-6-13/h3-10H,2,11H2,1H3,(H,21,25)(H,22,23,26).
What are the key properties of 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 432.96 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2295327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).