ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)

C16H28N4O6S4-2 — CID 21127893

IUPACethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)
SMILESCCCc1sc(N)nc1C.CCCc1sc(N)nc1C.O=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/2C7H12N2S.C2H6O6S2/c2*1-3-4-6-5(2)9-7(8)10-6;3-9(4,5)1-2-10(6,7)8/h2*3-4H2,1-2H3,(H2,8,9);1-2H2,(H,3,4,5)(H,6,7,8)/p-2
InChIKeyFTRVRLHWLMGAFP-UHFFFAOYSA-L
MW500.69 g/mol
LogP2.05
Rot. Bonds7

About ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)

ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine) (PubChem CID 21127893) has the molecular formula C16H28N4O6S4-2 and a molecular weight of 500.69 g/mol. Its IUPAC name is ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine).

Molecular Properties

Compound Nameethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)
PubChem CID21127893
Molecular FormulaC16H28N4O6S4-2
Molecular Weight500.69 g/mol
Exact Mass500.09
IUPAC Nameethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)
SMILESCCCc1sc(N)nc1C.CCCc1sc(N)nc1C.O=S(=O)([O-])CCS(=O)(=O)[O-]
InChIInChI=1S/2C7H12N2S.C2H6O6S2/c2*1-3-4-6-5(2)9-7(8)10-6;3-9(4,5)1-2-10(6,7)8/h2*3-4H2,1-2H3,(H2,8,9);1-2H2,(H,3,4,5)(H,6,7,8)/p-2
InChIKeyFTRVRLHWLMGAFP-UHFFFAOYSA-L
XLogP2.05
TPSA192.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(5-(2-chloroethyl)-2,4-dimethyl-1,3-thiazole);ethane-1,2-disulfonate
CID 21127911
5-(aminomethyl)-4-methyl-1,3-thiazol-2-amine
CID 24820452
2-(2-amino-4-methyl-1,3-thiazol-5-yl)ethyl acetate
CID 12513480
4-methyl-5-methylsulfonyl-1,3-thiazol-2-amine
CID 91306499
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]butane-1-sulfonamide
CID 110395145
4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,3-thiazol-2-amine
CID 115564800
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]phenyl]acetic acid
CID 83969992
2-amino-N-[2-(ethylsulfamoyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 104872462
lithium propane-1-sulfonate
CID 131984534
2-amino-N,4-dimethyl-N-(2-methylbutyl)-1,3-thiazole-5-sulfonamide
CID 63945596
2-amino-N-(2,6-diethylphenyl)-4-methyl-1,3-thiazole-5-sulfonamide
CID 63945975
4-[(2-amino-4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 83969989

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)?
The IUPAC name of ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine) (CID 21127893) is ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine).
What is the SMILES notation for ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)?
The canonical SMILES for ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine) is CCCc1sc(N)nc1C.CCCc1sc(N)nc1C.O=S(=O)([O-])CCS(=O)(=O)[O-].
What is the InChIKey of ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)?
The InChIKey is FTRVRLHWLMGAFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H12N2S.C2H6O6S2/c2*1-3-4-6-5(2)9-7(8)10-6;3-9(4,5)1-2-10(6,7)8/h2*3-4H2,1-2H3,(H2,8,9);1-2H2,(H,3,4,5)(H,6,7,8)/p-2.
What are the key properties of ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine)?
ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine) has a molecular weight of 500.69 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-disulfonate;bis(4-methyl-5-propyl-1,3-thiazol-2-amine) is sourced from PubChem (CID 21127893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).