N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine

C21H12Cl2N4S — CID 44564864

IUPACN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine
SMILESClc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1
InChIInChI=1S/C21H12Cl2N4S/c22-12-5-7-15-18(9-12)24-11-25-20(15)26-13-6-8-14(16(23)10-13)21-27-17-3-1-2-4-19(17)28-21/h1-11H,(H,24,25,26)
InChIKeyJBMGNUFDDDRKSW-UHFFFAOYSA-N
MW423.33 g/mol
LogP6.96
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine (PubChem CID 44564864) has the molecular formula C21H12Cl2N4S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine
PubChem CID44564864
Molecular FormulaC21H12Cl2N4S
Molecular Weight423.33 g/mol
Exact Mass422.02
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine
SMILESClc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1
InChIInChI=1S/C21H12Cl2N4S/c22-12-5-7-15-18(9-12)24-11-25-20(15)26-13-6-8-14(16(23)10-13)21-27-17-3-1-2-4-19(17)28-21/h1-11H,(H,24,25,26)
InChIKeyJBMGNUFDDDRKSW-UHFFFAOYSA-N
XLogP6.96
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine (CID 44564864) is N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine is Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine?
The InChIKey is JBMGNUFDDDRKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N4S/c22-12-5-7-15-18(9-12)24-11-25-20(15)26-13-6-8-14(16(23)10-13)21-27-17-3-1-2-4-19(17)28-21/h1-11H,(H,24,25,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine has a molecular weight of 423.33 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-7-chloroquinazolin-4-amine is sourced from PubChem (CID 44564864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).