7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol

C20H21N3O4S2 — CID 145285378

IUPAC7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc(CN(Sc2ccc3c(c2)OCCC3O)c2ncns2)c(OC)c1
InChIInChI=1S/C20H21N3O4S2/c1-25-14-4-3-13(18(9-14)26-2)11-23(20-21-12-22-28-20)29-15-5-6-16-17(24)7-8-27-19(16)10-15/h3-6,9-10,12,17,24H,7-8,11H2,1-2H3
InChIKeyQTGFVXWVPKDHFA-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.09
Rot. Bonds7

About 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol

7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 145285378) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID145285378
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc(CN(Sc2ccc3c(c2)OCCC3O)c2ncns2)c(OC)c1
InChIInChI=1S/C20H21N3O4S2/c1-25-14-4-3-13(18(9-14)26-2)11-23(20-21-12-22-28-20)29-15-5-6-16-17(24)7-8-27-19(16)10-15/h3-6,9-10,12,17,24H,7-8,11H2,1-2H3
InChIKeyQTGFVXWVPKDHFA-UHFFFAOYSA-N
XLogP4.09
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromene-4-thiol
CID 145285299
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135284004
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 145285413
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-piperidin-1-yl-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;ethane;fluorobenzene
CID 145285412
N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 162605247
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 146729633
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-hydroxy-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 146293275
(4S)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[(2S,4R)-4-cyano-2-(4-fluorophenyl)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 158537379
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352022
(4R)-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352087
N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S,4R)-4-(fluoromethyl)-2-(4-fluorophenyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135352052
tert-butyl N-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-5-fluorophenyl]-N-(4-hydroxybutyl)carbamate;ethane
CID 145335598

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol (CID 145285378) is 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol is COc1ccc(CN(Sc2ccc3c(c2)OCCC3O)c2ncns2)c(OC)c1.
What is the InChIKey of 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is QTGFVXWVPKDHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-25-14-4-3-13(18(9-14)26-2)11-23(20-21-12-22-28-20)29-15-5-6-16-17(24)7-8-27-19(16)10-15/h3-6,9-10,12,17,24H,7-8,11H2,1-2H3.
What are the key properties of 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol?
7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 431.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)amino]sulfanyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 145285378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).