bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate

C16H24Cl2N2O6S4-2 — CID 21127911

IUPACbis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate
SMILESCc1nc(C)c(CCCl)s1.Cc1nc(C)c(CCCl)s1.O=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/2C7H10ClNS.C2H6O6S2/c2*1-5-7(3-4-8)10-6(2)9-5;3-9(4,5)1-2-10(6,7)8/h2*3-4H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8)/p-2
InChIKeySOLPJXUVTOFGIN-UHFFFAOYSA-L
MW539.55 g/mol
LogP3.16
Rot. Bonds7

About bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate

bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate (PubChem CID 21127911) has the molecular formula C16H24Cl2N2O6S4-2 and a molecular weight of 539.55 g/mol. Its IUPAC name is bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate.

Molecular Properties

Compound Namebis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate
PubChem CID21127911
Molecular FormulaC16H24Cl2N2O6S4-2
Molecular Weight539.55 g/mol
Exact Mass537.99
IUPAC Namebis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate
SMILESCc1nc(C)c(CCCl)s1.Cc1nc(C)c(CCCl)s1.O=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/2C7H10ClNS.C2H6O6S2/c2*1-5-7(3-4-8)10-6(2)9-5;3-9(4,5)1-2-10(6,7)8/h2*3-4H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8)/p-2
InChIKeySOLPJXUVTOFGIN-UHFFFAOYSA-L
XLogP3.16
TPSA140.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-(2,4-dimethyl-1,3-thiazol-5-yl)acetaldehyde
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5-(methoxymethyl)-2,4-dimethyl-1,3-thiazole
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CID 82088854
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-methylbenzenesulfonamide
CID 121122925
3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-propylpropanamide
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2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]isoindole-1,3-dione
CID 15670031
1-(4-acetylpiperazin-1-yl)-3-(2,4-dimethyl-1,3-thiazol-5-yl)propan-1-one
CID 110678807
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 120704422

Frequently Asked Questions

What is the IUPAC name of bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate?
The IUPAC name of bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate (CID 21127911) is bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate.
What is the SMILES notation for bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate?
The canonical SMILES for bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate is Cc1nc(C)c(CCCl)s1.Cc1nc(C)c(CCCl)s1.O=S(=O)([O-])CCS(=O)(=O)[O-].
What is the InChIKey of bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate?
The InChIKey is SOLPJXUVTOFGIN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H10ClNS.C2H6O6S2/c2*1-5-7(3-4-8)10-6(2)9-5;3-9(4,5)1-2-10(6,7)8/h2*3-4H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8)/p-2.
What are the key properties of bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate?
bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate has a molecular weight of 539.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate is sourced from PubChem (CID 21127911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).