5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine

C11H11Cl2N3S — CID 82192018

IUPAC5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
SMILESClc1cc(Cl)c2sc(NC3CCNC3)nc2c1
InChIInChI=1S/C11H11Cl2N3S/c12-6-3-8(13)10-9(4-6)16-11(17-10)15-7-1-2-14-5-7/h3-4,7,14H,1-2,5H2,(H,15,16)
InChIKeyNZYKQEFSILCSHN-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.38
Rot. Bonds2

About 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine

5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine (PubChem CID 82192018) has the molecular formula C11H11Cl2N3S and a molecular weight of 288.20 g/mol. Its IUPAC name is 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
PubChem CID82192018
Molecular FormulaC11H11Cl2N3S
Molecular Weight288.20 g/mol
Exact Mass287.01
IUPAC Name5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
SMILESClc1cc(Cl)c2sc(NC3CCNC3)nc2c1
InChIInChI=1S/C11H11Cl2N3S/c12-6-3-8(13)10-9(4-6)16-11(17-10)15-7-1-2-14-5-7/h3-4,7,14H,1-2,5H2,(H,15,16)
InChIKeyNZYKQEFSILCSHN-UHFFFAOYSA-N
XLogP3.38
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine?
The IUPAC name of 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine (CID 82192018) is 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine is Clc1cc(Cl)c2sc(NC3CCNC3)nc2c1.
What is the InChIKey of 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine?
The InChIKey is NZYKQEFSILCSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3S/c12-6-3-8(13)10-9(4-6)16-11(17-10)15-7-1-2-14-5-7/h3-4,7,14H,1-2,5H2,(H,15,16).
What are the key properties of 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine?
5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine has a molecular weight of 288.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82192018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).