2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine

C20H19ClN4S — CID 62706174

IUPAC2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine
SMILESCC(C)(C)Nc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2s1
InChIInChI=1S/C20H19ClN4S/c1-20(2,3)25-19-24-17-11-13(5-7-18(17)26-19)23-15-8-9-22-16-10-12(21)4-6-14(15)16/h4-11H,1-3H3,(H,22,23)(H,24,25)
InChIKeyLVRFZCXFKBTKKQ-UHFFFAOYSA-N
MW382.92 g/mol
LogP6.45
Rot. Bonds3

About 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine

2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine (PubChem CID 62706174) has the molecular formula C20H19ClN4S and a molecular weight of 382.92 g/mol. Its IUPAC name is 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine
PubChem CID62706174
Molecular FormulaC20H19ClN4S
Molecular Weight382.92 g/mol
Exact Mass382.10
IUPAC Name2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine
SMILESCC(C)(C)Nc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2s1
InChIInChI=1S/C20H19ClN4S/c1-20(2,3)25-19-24-17-11-13(5-7-18(17)26-19)23-15-8-9-22-16-10-12(21)4-6-14(15)16/h4-11H,1-3H3,(H,22,23)(H,24,25)
InChIKeyLVRFZCXFKBTKKQ-UHFFFAOYSA-N
XLogP6.45
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine?
The IUPAC name of 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine (CID 62706174) is 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine.
What is the SMILES notation for 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine?
The canonical SMILES for 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine is CC(C)(C)Nc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2s1.
What is the InChIKey of 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine?
The InChIKey is LVRFZCXFKBTKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4S/c1-20(2,3)25-19-24-17-11-13(5-7-18(17)26-19)23-15-8-9-22-16-10-12(21)4-6-14(15)16/h4-11H,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine?
2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine has a molecular weight of 382.92 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-5-N-(7-chloroquinolin-4-yl)-1,3-benzothiazole-2,5-diamine is sourced from PubChem (CID 62706174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).