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

C15H13ClN2O2S2 — CID 52531996

IUPAC6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CSc3nnc(C)s3)c2cc1Cl
InChIInChI=1S/C15H13ClN2O2S2/c1-3-9-4-13-11(6-12(9)16)10(5-14(19)20-13)7-21-15-18-17-8(2)22-15/h4-6H,3,7H2,1-2H3
InChIKeyGLGXMLRMCKLYAR-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.46
Rot. Bonds4

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

6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 52531996) has the molecular formula C15H13ClN2O2S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID52531996
Molecular FormulaC15H13ClN2O2S2
Molecular Weight352.87 g/mol
Exact Mass352.01
IUPAC Name6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CSc3nnc(C)s3)c2cc1Cl
InChIInChI=1S/C15H13ClN2O2S2/c1-3-9-4-13-11(6-12(9)16)10(5-14(19)20-13)7-21-15-18-17-8(2)22-15/h4-6H,3,7H2,1-2H3
InChIKeyGLGXMLRMCKLYAR-UHFFFAOYSA-N
XLogP4.46
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 56809798
6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 112784951
6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 46664711
6-ethyl-7-hydroxy-4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7969610
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27987431
6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 112785228
6-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 46814882
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 27987494
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-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one (CID 52531996) is 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one is CCc1cc2oc(=O)cc(CSc3nnc(C)s3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is GLGXMLRMCKLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S2/c1-3-9-4-13-11(6-12(9)16)10(5-14(19)20-13)7-21-15-18-17-8(2)22-15/h4-6H,3,7H2,1-2H3.
What are the key properties of 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 352.87 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 52531996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).