(1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol

C13H18N2O4S — CID 7272189

IUPAC(1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol
SMILESCc1ccc(C2=NN[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)S2)cc1
InChIInChI=1S/C13H18N2O4S/c1-7-2-4-8(5-3-7)12-14-15-13(20-12)11(19)10(18)9(17)6-16/h2-5,9-11,13,15-19H,6H2,1H3/t9-,10-,11+,13-/m1/s1
InChIKeyOKAFFSMYYKLSPP-HNCHTBHHSA-N
MW298.36 g/mol
LogP-0.61
Rot. Bonds5

About (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol

(1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol (PubChem CID 7272189) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol
PubChem CID7272189
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol
SMILESCc1ccc(C2=NN[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)S2)cc1
InChIInChI=1S/C13H18N2O4S/c1-7-2-4-8(5-3-7)12-14-15-13(20-12)11(19)10(18)9(17)6-16/h2-5,9-11,13,15-19H,6H2,1H3/t9-,10-,11+,13-/m1/s1
InChIKeyOKAFFSMYYKLSPP-HNCHTBHHSA-N
XLogP-0.61
TPSA105.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol (CID 7272189) is (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol is Cc1ccc(C2=NN[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)S2)cc1.
What is the InChIKey of (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol?
The InChIKey is OKAFFSMYYKLSPP-HNCHTBHHSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-7-2-4-8(5-3-7)12-14-15-13(20-12)11(19)10(18)9(17)6-16/h2-5,9-11,13,15-19H,6H2,1H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol?
(1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol has a molecular weight of 298.36 g/mol, XLogP of -0.61, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]butane-1,2,3,4-tetrol is sourced from PubChem (CID 7272189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).