4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one

C19H15N3O3S2 — CID 9327268

IUPAC4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
SMILESO=c1cc(CSc2nnc(NCc3ccccc3)s2)c2ccc(O)cc2o1
InChIInChI=1S/C19H15N3O3S2/c23-14-6-7-15-13(8-17(24)25-16(15)9-14)11-26-19-22-21-18(27-19)20-10-12-4-2-1-3-5-12/h1-9,23H,10-11H2,(H,20,21)
InChIKeyKVNGBTFSFBXSON-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.25
Rot. Bonds6

About 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one

4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one (PubChem CID 9327268) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
PubChem CID9327268
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
SMILESO=c1cc(CSc2nnc(NCc3ccccc3)s2)c2ccc(O)cc2o1
InChIInChI=1S/C19H15N3O3S2/c23-14-6-7-15-13(8-17(24)25-16(15)9-14)11-26-19-22-21-18(27-19)20-10-12-4-2-1-3-5-12/h1-9,23H,10-11H2,(H,20,21)
InChIKeyKVNGBTFSFBXSON-UHFFFAOYSA-N
XLogP4.25
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27068165
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
6-ethyl-7-hydroxy-4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7969610
N-[2-oxo-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 16570793
N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16576021
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27987431
7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605
4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 43249764
7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7866692
6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 46664711
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
7-hydroxy-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 40550075

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one (CID 9327268) is 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one is O=c1cc(CSc2nnc(NCc3ccccc3)s2)c2ccc(O)cc2o1.
What is the InChIKey of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
The InChIKey is KVNGBTFSFBXSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c23-14-6-7-15-13(8-17(24)25-16(15)9-14)11-26-19-22-21-18(27-19)20-10-12-4-2-1-3-5-12/h1-9,23H,10-11H2,(H,20,21).
What are the key properties of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one?
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one has a molecular weight of 397.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 9327268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).