[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate

C18H19NO3S3 — CID 139247959

IUPAC[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CSC(SCc3ccccc3)=N2)cc1
InChIInChI=1S/C18H19NO3S3/c1-14-7-9-17(10-8-14)25(20,21)22-11-16-13-24-18(19-16)23-12-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-/m1/s1
InChIKeyGEAUJYMUGIWBCR-MRXNPFEDSA-N
MW393.56 g/mol
LogP4.11
Rot. Bonds6

About [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate

[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 139247959) has the molecular formula C18H19NO3S3 and a molecular weight of 393.56 g/mol. Its IUPAC name is [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID139247959
Molecular FormulaC18H19NO3S3
Molecular Weight393.56 g/mol
Exact Mass393.05
IUPAC Name[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CSC(SCc3ccccc3)=N2)cc1
InChIInChI=1S/C18H19NO3S3/c1-14-7-9-17(10-8-14)25(20,21)22-11-16-13-24-18(19-16)23-12-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-/m1/s1
InChIKeyGEAUJYMUGIWBCR-MRXNPFEDSA-N
XLogP4.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

Tosyloxazoline
CID 22170067
[(4R)-2-ethylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247957
[(4R)-2-butylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247958
(3,3-Dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate
CID 57204412
[(4R)-3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl]methyl 4-methylbenzenesulfonate
CID 88467853
3-Butyl-2-butylsulfanyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 88681806
[Methyl(propan-2-yl)amino]methyl 4-methylbenzenesulfonate;propyl 4-methylbenzenesulfonate
CID 91022130
[(4R)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-4-yl]methyl 4-methylbenzenesulfonate
CID 139751897
4-Methylbenzenesulfonate;3-methyl-2-methylsulfanyl-4,5-dihydro-1,3-thiazol-3-ium
CID 139940512
(2-Amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate
CID 141047243
ethane;2-(5-methyl-4,5-dihydro-1,3-thiazol-4-yl)ethyl 4-methylbenzenesulfinate;N-methylmethanamine
CID 143623024
Ethyl 4-methylbenzenesulfonate;2-methyl-4,5-dihydro-1,3-thiazole
CID 160071894

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate (CID 139247959) is [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CSC(SCc3ccccc3)=N2)cc1.
What is the InChIKey of [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GEAUJYMUGIWBCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19NO3S3/c1-14-7-9-17(10-8-14)25(20,21)22-11-16-13-24-18(19-16)23-12-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-/m1/s1.
What are the key properties of [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate?
[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 393.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139247959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).