2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide

C15H15ClN4O2S2 — CID 4826879

IUPAC2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
SMILESC=CCSc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C15H15ClN4O2S2/c1-2-9-23-15-20-19-14(24-15)18-12(21)7-8-17-13(22)10-5-3-4-6-11(10)16/h2-6H,1,7-9H2,(H,17,22)(H,18,19,21)
InChIKeyRFYBCWNLDGBQJS-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.23
Rot. Bonds8

About 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide

2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (PubChem CID 4826879) has the molecular formula C15H15ClN4O2S2 and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
PubChem CID4826879
Molecular FormulaC15H15ClN4O2S2
Molecular Weight382.90 g/mol
Exact Mass382.03
IUPAC Name2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
SMILESC=CCSc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C15H15ClN4O2S2/c1-2-9-23-15-20-19-14(24-15)18-12(21)7-8-17-13(22)10-5-3-4-6-11(10)16/h2-6H,1,7-9H2,(H,17,22)(H,18,19,21)
InChIKeyRFYBCWNLDGBQJS-UHFFFAOYSA-N
XLogP3.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The IUPAC name of 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (CID 4826879) is 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is C=CCSc1nnc(NC(=O)CCNC(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
The InChIKey is RFYBCWNLDGBQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S2/c1-2-9-23-15-20-19-14(24-15)18-12(21)7-8-17-13(22)10-5-3-4-6-11(10)16/h2-6H,1,7-9H2,(H,17,22)(H,18,19,21).
What are the key properties of 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide?
2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide has a molecular weight of 382.90 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-oxo-3-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 4826879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).