7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine

C18H14N6S — CID 168679720

IUPAC7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESNc1nc(N)c2c(ccc3c2ccn3Cc2ccc3scnc3c2)n1
InChIInChI=1S/C18H14N6S/c19-17-16-11-5-6-24(14(11)3-2-12(16)22-18(20)23-17)8-10-1-4-15-13(7-10)21-9-25-15/h1-7,9H,8H2,(H4,19,20,22,23)
InChIKeyWFHFOKYUKSODFR-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.41
Rot. Bonds2

About 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine

7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine (PubChem CID 168679720) has the molecular formula C18H14N6S and a molecular weight of 346.42 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine.

Molecular Properties

Compound Name7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
PubChem CID168679720
Molecular FormulaC18H14N6S
Molecular Weight346.42 g/mol
Exact Mass346.10
IUPAC Name7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESNc1nc(N)c2c(ccc3c2ccn3Cc2ccc3scnc3c2)n1
InChIInChI=1S/C18H14N6S/c19-17-16-11-5-6-24(14(11)3-2-12(16)22-18(20)23-17)8-10-1-4-15-13(7-10)21-9-25-15/h1-7,9H,8H2,(H4,19,20,22,23)
InChIKeyWFHFOKYUKSODFR-UHFFFAOYSA-N
XLogP3.41
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine?
The IUPAC name of 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine (CID 168679720) is 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine.
What is the SMILES notation for 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine?
The canonical SMILES for 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine is Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3scnc3c2)n1.
What is the InChIKey of 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine?
The InChIKey is WFHFOKYUKSODFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6S/c19-17-16-11-5-6-24(14(11)3-2-12(16)22-18(20)23-17)8-10-1-4-15-13(7-10)21-9-25-15/h1-7,9H,8H2,(H4,19,20,22,23).
What are the key properties of 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine?
7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine has a molecular weight of 346.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-5-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine is sourced from PubChem (CID 168679720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).