3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C15H13ClN2S2 — CID 79525122

IUPAC3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc3ccc(Cl)cc3s1)CCCC2
InChIInChI=1S/C15H13ClN2S2/c16-8-5-6-10-12(7-8)20-15(18-10)13-9-3-1-2-4-11(9)19-14(13)17/h5-7H,1-4,17H2
InChIKeyWKDYRFRGPJMHBB-UHFFFAOYSA-N
MW320.87 g/mol
LogP5.14
Rot. Bonds1

About 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 79525122) has the molecular formula C15H13ClN2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID79525122
Molecular FormulaC15H13ClN2S2
Molecular Weight320.87 g/mol
Exact Mass320.02
IUPAC Name3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc3ccc(Cl)cc3s1)CCCC2
InChIInChI=1S/C15H13ClN2S2/c16-8-5-6-10-12(7-8)20-15(18-10)13-9-3-1-2-4-11(9)19-14(13)17/h5-7H,1-4,17H2
InChIKeyWKDYRFRGPJMHBB-UHFFFAOYSA-N
XLogP5.14
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.87
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 79525122) is 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Nc1sc2c(c1-c1nc3ccc(Cl)cc3s1)CCCC2.
What is the InChIKey of 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is WKDYRFRGPJMHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S2/c16-8-5-6-10-12(7-8)20-15(18-10)13-9-3-1-2-4-11(9)19-14(13)17/h5-7H,1-4,17H2.
What are the key properties of 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 320.87 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 79525122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).