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

C14H20N2O4S — CID 7272191

IUPAC(1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol
SMILESCc1ccc(C2=NN[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](C)O)S2)cc1
InChIInChI=1S/C14H20N2O4S/c1-7-3-5-9(6-4-7)13-15-16-14(21-13)12(20)11(19)10(18)8(2)17/h3-6,8,10-12,14,16-20H,1-2H3/t8-,10-,11-,12+,14+/m1/s1
InChIKeyGODHYXNVUBFUCZ-HSZBIYQXSA-N
MW312.39 g/mol
LogP-0.22
Rot. Bonds5

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

(1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol (PubChem CID 7272191) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol
PubChem CID7272191
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol
SMILESCc1ccc(C2=NN[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](C)O)S2)cc1
InChIInChI=1S/C14H20N2O4S/c1-7-3-5-9(6-4-7)13-15-16-14(21-13)12(20)11(19)10(18)8(2)17/h3-6,8,10-12,14,16-20H,1-2H3/t8-,10-,11-,12+,14+/m1/s1
InChIKeyGODHYXNVUBFUCZ-HSZBIYQXSA-N
XLogP-0.22
TPSA105.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-(4-fluorophenyl)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazole
CID 2871209
N,N-dimethyl-4-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]aniline
CID 7083907
5-(4-methylphenyl)-2-(6-methylpyridin-1-ium-2-yl)-2,3-dihydro-1,3,4-thiadiazole
CID 4056541
(2R,3R,4R)-2,3-dimethyl-4-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol
CID 51420708
2-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazole
CID 2871317
(2R)-5-(4-methylphenyl)-2-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole
CID 7305321
3-methyl-5-[(2R)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-1-phenylpyrazol-4-ol
CID 2717876
5-methyl-2-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazole
CID 177150460
(4-methylphenyl)-[4-(4-methylphenyl)phenyl]methanol
CID 143325793
cyclopropyl-[4-(4-methylphenyl)phenyl]methanol
CID 175668827
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol (CID 7272191) is (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol is Cc1ccc(C2=NN[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](C)O)S2)cc1.
What is the InChIKey of (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol?
The InChIKey is GODHYXNVUBFUCZ-HSZBIYQXSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-7-3-5-9(6-4-7)13-15-16-14(21-13)12(20)11(19)10(18)8(2)17/h3-6,8,10-12,14,16-20H,1-2H3/t8-,10-,11-,12+,14+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol?
(1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol has a molecular weight of 312.39 g/mol, XLogP of -0.22, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-1-[(2S)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 7272191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).