6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one

C13H9ClN2O3S2 — CID 56809798

IUPAC6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1nnc(SCc2cc(=O)oc3cc(O)c(Cl)cc23)s1
InChIInChI=1S/C13H9ClN2O3S2/c1-6-15-16-13(21-6)20-5-7-2-12(18)19-11-4-10(17)9(14)3-8(7)11/h2-4,17H,5H2,1H3
InChIKeyUDZZPHBJSIQJAW-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.60
Rot. Bonds3

About 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one

6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 56809798) has the molecular formula C13H9ClN2O3S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID56809798
Molecular FormulaC13H9ClN2O3S2
Molecular Weight340.81 g/mol
Exact Mass339.97
IUPAC Name6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1nnc(SCc2cc(=O)oc3cc(O)c(Cl)cc23)s1
InChIInChI=1S/C13H9ClN2O3S2/c1-6-15-16-13(21-6)20-5-7-2-12(18)19-11-4-10(17)9(14)3-8(7)11/h2-4,17H,5H2,1H3
InChIKeyUDZZPHBJSIQJAW-UHFFFAOYSA-N
XLogP3.60
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 52531996
6-ethyl-7-hydroxy-4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7969610
6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 46664711
[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072648
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 4827471
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27987431
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 47069779
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 46695763
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 9327268

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one (CID 56809798) is 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one is Cc1nnc(SCc2cc(=O)oc3cc(O)c(Cl)cc23)s1.
What is the InChIKey of 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is UDZZPHBJSIQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S2/c1-6-15-16-13(21-6)20-5-7-2-12(18)19-11-4-10(17)9(14)3-8(7)11/h2-4,17H,5H2,1H3.
What are the key properties of 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 340.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 56809798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).