N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine

C22H15ClN4S — CID 44564911

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine
SMILESCc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl
InChIInChI=1S/C22H15ClN4S/c1-13-10-16-19(11-17(13)23)24-12-25-21(16)26-15-8-6-14(7-9-15)22-27-18-4-2-3-5-20(18)28-22/h2-12H,1H3,(H,24,25,26)
InChIKeyWNODPKRHMJHRHJ-UHFFFAOYSA-N
MW402.91 g/mol
LogP6.61
Rot. Bonds3

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine (PubChem CID 44564911) has the molecular formula C22H15ClN4S and a molecular weight of 402.91 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine
PubChem CID44564911
Molecular FormulaC22H15ClN4S
Molecular Weight402.91 g/mol
Exact Mass402.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine
SMILESCc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl
InChIInChI=1S/C22H15ClN4S/c1-13-10-16-19(11-17(13)23)24-12-25-21(16)26-15-8-6-14(7-9-15)22-27-18-4-2-3-5-20(18)28-22/h2-12H,1H3,(H,24,25,26)
InChIKeyWNODPKRHMJHRHJ-UHFFFAOYSA-N
XLogP6.61
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.91
LogP ≤ 56.61
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)phenyl]-7-chloro-6-methylquinazolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine (CID 44564911) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine is Cc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine?
The InChIKey is WNODPKRHMJHRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4S/c1-13-10-16-19(11-17(13)23)24-12-25-21(16)26-15-8-6-14(7-9-15)22-27-18-4-2-3-5-20(18)28-22/h2-12H,1H3,(H,24,25,26).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-chloro-6-methylquinazolin-4-amine has a molecular weight of 402.91 g/mol, XLogP of 6.61, 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)phenyl]-7-chloro-6-methylquinazolin-4-amine is sourced from PubChem (CID 44564911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).