azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid

C9H19N3O4S2 — CID 173262176

IUPACazane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid
SMILESCCN1CSc2ccccc21.N.N.O=S(=O)(O)O
InChIInChI=1S/C9H11NS.2H3N.H2O4S/c1-2-10-7-11-9-6-4-3-5-8(9)10;;;1-5(2,3)4/h3-6H,2,7H2,1H3;2*1H3;(H2,1,2,3,4)
InChIKeySBPFZZSQNLMPPR-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.25
Rot. Bonds1

About azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid

azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid (PubChem CID 173262176) has the molecular formula C9H19N3O4S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid.

Molecular Properties

Compound Nameazane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid
PubChem CID173262176
Molecular FormulaC9H19N3O4S2
Molecular Weight297.40 g/mol
Exact Mass297.08
IUPAC Nameazane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid
SMILESCCN1CSc2ccccc21.N.N.O=S(=O)(O)O
InChIInChI=1S/C9H11NS.2H3N.H2O4S/c1-2-10-7-11-9-6-4-3-5-8(9)10;;;1-5(2,3)4/h3-6H,2,7H2,1H3;2*1H3;(H2,1,2,3,4)
InChIKeySBPFZZSQNLMPPR-UHFFFAOYSA-N
XLogP2.25
TPSA147.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

azane;bis(3-ethyl-2H-1,3-benzothiazole-5-sulfonic acid)
CID 174972940
2-(2H-1,3-benzothiazol-3-yl)ethyl methanesulfonate
CID 150420321
2H-1,3-benzothiazole-3-sulfonic acid
CID 174279104
propyl 2-(2H-1,3-benzothiazol-3-yl)acetate
CID 57355084
3-ethyl-2H-1,3-benzothiazole-6-sulfonyl bromide
CID 141406199
3-benzyl-2H-1,3-benzothiazole
CID 5080554
3-benzyl-2H-1,3-benzothiazole;hydrobromide
CID 173117012
2-(2H-1,3-benzothiazol-3-yl)ethyl carbamate
CID 90141343
bis(ethanethioic S-acid);3-methyl-2H-1,3-benzothiazole
CID 88660587
4-ethylsulfonyl-2,3-dihydro-1,4-benzothiazine
CID 64593320
4-butylsulfonyl-2,3-dihydro-1,4-benzothiazine
CID 110713059
N,N-bis(ethylsulfanyl)-2H-1,3-benzothiazole-3-carbothioamide
CID 90034753

Frequently Asked Questions

What is the IUPAC name of azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid?
The IUPAC name of azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid (CID 173262176) is azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid.
What is the SMILES notation for azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid?
The canonical SMILES for azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid is CCN1CSc2ccccc21.N.N.O=S(=O)(O)O.
What is the InChIKey of azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid?
The InChIKey is SBPFZZSQNLMPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS.2H3N.H2O4S/c1-2-10-7-11-9-6-4-3-5-8(9)10;;;1-5(2,3)4/h3-6H,2,7H2,1H3;2*1H3;(H2,1,2,3,4).
What are the key properties of azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid?
azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid has a molecular weight of 297.40 g/mol, XLogP of 2.25, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-ethyl-2H-1,3-benzothiazole;sulfuric acid is sourced from PubChem (CID 173262176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).