1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine

C10H13N3O2S2 — CID 22419921

IUPAC1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine
SMILESCc1ccc(S(=O)(=O)C(N)CN)c2scnc12
InChIInChI=1S/C10H13N3O2S2/c1-6-2-3-7(10-9(6)13-5-16-10)17(14,15)8(12)4-11/h2-3,5,8H,4,11-12H2,1H3
InChIKeyAPGIJSNHQPFKRE-UHFFFAOYSA-N
MW271.37 g/mol
LogP0.62
Rot. Bonds3

About 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine

1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine (PubChem CID 22419921) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine
PubChem CID22419921
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine
SMILESCc1ccc(S(=O)(=O)C(N)CN)c2scnc12
InChIInChI=1S/C10H13N3O2S2/c1-6-2-3-7(10-9(6)13-5-16-10)17(14,15)8(12)4-11/h2-3,5,8H,4,11-12H2,1H3
InChIKeyAPGIJSNHQPFKRE-UHFFFAOYSA-N
XLogP0.62
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine?
The IUPAC name of 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine (CID 22419921) is 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine.
What is the SMILES notation for 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine?
The canonical SMILES for 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine is Cc1ccc(S(=O)(=O)C(N)CN)c2scnc12.
What is the InChIKey of 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine?
The InChIKey is APGIJSNHQPFKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-6-2-3-7(10-9(6)13-5-16-10)17(14,15)8(12)4-11/h2-3,5,8H,4,11-12H2,1H3.
What are the key properties of 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine?
1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine has a molecular weight of 271.37 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,3-benzothiazol-7-yl)sulfonyl]ethane-1,2-diamine is sourced from PubChem (CID 22419921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).