N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine

C20H14ClN5S — CID 177371820

IUPACN-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCn1cccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIInChI=1S/C20H14ClN5S/c1-26-6-2-3-18(26)13-8-14-16(9-15(13)21)22-10-23-20(14)25-12-4-5-19-17(7-12)24-11-27-19/h2-11H,1H3,(H,22,23,25)
InChIKeyFDIGKSBMSUJDKK-UHFFFAOYSA-N
MW391.89 g/mol
LogP5.64
Rot. Bonds3

About N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine

N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 177371820) has the molecular formula C20H14ClN5S and a molecular weight of 391.89 g/mol. Its IUPAC name is N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID177371820
Molecular FormulaC20H14ClN5S
Molecular Weight391.89 g/mol
Exact Mass391.07
IUPAC NameN-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCn1cccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIInChI=1S/C20H14ClN5S/c1-26-6-2-3-18(26)13-8-14-16(9-15(13)21)22-10-23-20(14)25-12-4-5-19-17(7-12)24-11-27-19/h2-11H,1H3,(H,22,23,25)
InChIKeyFDIGKSBMSUJDKK-UHFFFAOYSA-N
XLogP5.64
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.89
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine (CID 177371820) is N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine is Cn1cccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl.
What is the InChIKey of N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is FDIGKSBMSUJDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5S/c1-26-6-2-3-18(26)13-8-14-16(9-15(13)21)22-10-23-20(14)25-12-4-5-19-17(7-12)24-11-27-19/h2-11H,1H3,(H,22,23,25).
What are the key properties of N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine?
N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 391.89 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 177371820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).