N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine

C22H14ClN3S — CID 44564862

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1
InChIInChI=1S/C22H14ClN3S/c23-15-7-10-17-18(11-12-24-20(17)13-15)25-16-8-5-14(6-9-16)22-26-19-3-1-2-4-21(19)27-22/h1-13H,(H,24,25)
InChIKeyIFTCXKUSJMWVRD-UHFFFAOYSA-N
MW387.90 g/mol
LogP6.91
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine (PubChem CID 44564862) has the molecular formula C22H14ClN3S and a molecular weight of 387.90 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine
PubChem CID44564862
Molecular FormulaC22H14ClN3S
Molecular Weight387.90 g/mol
Exact Mass387.06
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1
InChIInChI=1S/C22H14ClN3S/c23-15-7-10-17-18(11-12-24-20(17)13-15)25-16-8-5-14(6-9-16)22-26-19-3-1-2-4-21(19)27-22/h1-13H,(H,24,25)
InChIKeyIFTCXKUSJMWVRD-UHFFFAOYSA-N
XLogP6.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.90
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine (CID 44564862) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine is Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine?
The InChIKey is IFTCXKUSJMWVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3S/c23-15-7-10-17-18(11-12-24-20(17)13-15)25-16-8-5-14(6-9-16)22-26-19-3-1-2-4-21(19)27-22/h1-13H,(H,24,25).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine has a molecular weight of 387.90 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 44564862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).