2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

C20H15N3O3S2 — CID 3580257

IUPAC2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESCC(Sc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1)c1ccccc1
InChIInChI=1S/C20H15N3O3S2/c1-12(13-7-3-2-4-8-13)27-20-23-22-19(28-20)21-17(24)15-11-14-9-5-6-10-16(14)26-18(15)25/h2-12H,1H3,(H,21,22,24)
InChIKeyYXCNTKILRPUHBF-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.75
Rot. Bonds5

About 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (PubChem CID 3580257) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
PubChem CID3580257
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESCC(Sc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1)c1ccccc1
InChIInChI=1S/C20H15N3O3S2/c1-12(13-7-3-2-4-8-13)27-20-23-22-19(28-20)21-17(24)15-11-14-9-5-6-10-16(14)26-18(15)25/h2-12H,1H3,(H,21,22,24)
InChIKeyYXCNTKILRPUHBF-UHFFFAOYSA-N
XLogP4.75
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The IUPAC name of 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (CID 3580257) is 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The canonical SMILES for 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is CC(Sc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1)c1ccccc1.
What is the InChIKey of 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The InChIKey is YXCNTKILRPUHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c1-12(13-7-3-2-4-8-13)27-20-23-22-19(28-20)21-17(24)15-11-14-9-5-6-10-16(14)26-18(15)25/h2-12H,1H3,(H,21,22,24).
What are the key properties of 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 3580257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).