(2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate

C11H14N2O3S2 — CID 141047243

IUPAC(2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CSC(N)=N2)cc1
InChIInChI=1S/C11H14N2O3S2/c1-8-2-4-10(5-3-8)18(14,15)16-6-9-7-17-11(12)13-9/h2-5,9H,6-7H2,1H3,(H2,12,13)
InChIKeyJZZAZGHXIRKYPR-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.13
Rot. Bonds4

About (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate

(2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 141047243) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID141047243
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name(2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CSC(N)=N2)cc1
InChIInChI=1S/C11H14N2O3S2/c1-8-2-4-10(5-3-8)18(14,15)16-6-9-7-17-11(12)13-9/h2-5,9H,6-7H2,1H3,(H2,12,13)
InChIKeyJZZAZGHXIRKYPR-UHFFFAOYSA-N
XLogP1.13
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4-methylphenyl)sulfonyl-N'-propan-2-ylcarbamimidothioate
CID 134088049
[(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
[(4R)-2-benzylsulfanyl-4,5-dihydro-1,3-thiazol-4-yl]methyl 4-methylbenzenesulfonate
CID 139247959
2-[(4-Methylphenyl) sulfonylimino]thiazolidine
CID 4229341
tert-butyl N-[(4RS)-4-(p-toluenesulfonyloxymethyl)-4,5-dihydro-2-thiazolyl]carbamate
CID 22747841
N-(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)-4-methylbenzenesulfonamide
CID 57069610
(3,3-Dimethyl-1,3-thiazolidin-3-ium-4-yl)methyl 4-methylbenzenesulfonate
CID 57204412
[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 87253927
(2-Amino-4,5-dihydro-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
CID 87253928
[4-[(4-Methylphenyl)sulfonyloxymethyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamic acid
CID 87954759
[(4S)-4-[(4-methylphenyl)sulfonyloxymethyl]-4,5-dihydro-1,3-thiazol-2-yl]carbamic acid
CID 87954760

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate (CID 141047243) is (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CSC(N)=N2)cc1.
What is the InChIKey of (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is JZZAZGHXIRKYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-8-2-4-10(5-3-8)18(14,15)16-6-9-7-17-11(12)13-9/h2-5,9H,6-7H2,1H3,(H2,12,13).
What are the key properties of (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate?
(2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 286.38 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5-dihydro-1,3-thiazol-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 141047243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).