3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine

C11H7ClN2S2 — CID 20634276

IUPAC3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine
SMILESNc1ccc2snc(-c3sccc3Cl)c2c1
InChIInChI=1S/C11H7ClN2S2/c12-8-3-4-15-11(8)10-7-5-6(13)1-2-9(7)16-14-10/h1-5H,13H2
InChIKeyDTOGKOXYOAQBCH-UHFFFAOYSA-N
MW266.78 g/mol
LogP4.26
Rot. Bonds1

About 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine

3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine (PubChem CID 20634276) has the molecular formula C11H7ClN2S2 and a molecular weight of 266.78 g/mol. Its IUPAC name is 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine.

Molecular Properties

Compound Name3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine
PubChem CID20634276
Molecular FormulaC11H7ClN2S2
Molecular Weight266.78 g/mol
Exact Mass265.97
IUPAC Name3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine
SMILESNc1ccc2snc(-c3sccc3Cl)c2c1
InChIInChI=1S/C11H7ClN2S2/c12-8-3-4-15-11(8)10-7-5-6(13)1-2-9(7)16-14-10/h1-5H,13H2
InChIKeyDTOGKOXYOAQBCH-UHFFFAOYSA-N
XLogP4.26
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine?
The IUPAC name of 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine (CID 20634276) is 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine.
What is the SMILES notation for 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine?
The canonical SMILES for 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine is Nc1ccc2snc(-c3sccc3Cl)c2c1.
What is the InChIKey of 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine?
The InChIKey is DTOGKOXYOAQBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2S2/c12-8-3-4-15-11(8)10-7-5-6(13)1-2-9(7)16-14-10/h1-5H,13H2.
What are the key properties of 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine?
3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine has a molecular weight of 266.78 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorothiophen-2-yl)-1,2-benzothiazol-5-amine is sourced from PubChem (CID 20634276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).