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

C21H12ClFN4S — CID 44564910

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine
SMILESFc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
InChIInChI=1S/C21H12ClFN4S/c22-13-6-7-14-18(10-13)24-11-25-20(14)26-16-8-5-12(9-15(16)23)21-27-17-3-1-2-4-19(17)28-21/h1-11H,(H,24,25,26)
InChIKeyRKGNVOKYSGKVQZ-UHFFFAOYSA-N
MW406.87 g/mol
LogP6.44
Rot. Bonds3

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

N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine (PubChem CID 44564910) has the molecular formula C21H12ClFN4S and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine
PubChem CID44564910
Molecular FormulaC21H12ClFN4S
Molecular Weight406.87 g/mol
Exact Mass406.05
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine
SMILESFc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
InChIInChI=1S/C21H12ClFN4S/c22-13-6-7-14-18(10-13)24-11-25-20(14)26-16-8-5-12(9-15(16)23)21-27-17-3-1-2-4-19(17)28-21/h1-11H,(H,24,25,26)
InChIKeyRKGNVOKYSGKVQZ-UHFFFAOYSA-N
XLogP6.44
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 56.44
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)-2-fluorophenyl]-7-chloroquinazolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine (CID 44564910) is N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine is Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine?
The InChIKey is RKGNVOKYSGKVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4S/c22-13-6-7-14-18(10-13)24-11-25-20(14)26-16-8-5-12(9-15(16)23)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)-2-fluorophenyl]-7-chloroquinazolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-chloroquinazolin-4-amine has a molecular weight of 406.87 g/mol, XLogP of 6.44, 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)-2-fluorophenyl]-7-chloroquinazolin-4-amine is sourced from PubChem (CID 44564910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).