3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride

C19H18Cl2N4S2 — CID 169005196

IUPAC3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
SMILESC1=C(CSC2=NCc3ccccc3N2)N2Cc3ccccc3N=C2S1.Cl.Cl
InChIInChI=1S/C19H16N4S2.2ClH/c1-3-7-16-13(5-1)9-20-18(21-16)24-11-15-12-25-19-22-17-8-4-2-6-14(17)10-23(15)19;;/h1-8,12H,9-11H2,(H,20,21);2*1H
InChIKeyBLUOAZHJWSVCKM-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.64
Rot. Bonds2

About 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride

3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride (PubChem CID 169005196) has the molecular formula C19H18Cl2N4S2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride.

Molecular Properties

Compound Name3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
PubChem CID169005196
Molecular FormulaC19H18Cl2N4S2
Molecular Weight437.42 g/mol
Exact Mass436.03
IUPAC Name3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
SMILESC1=C(CSC2=NCc3ccccc3N2)N2Cc3ccccc3N=C2S1.Cl.Cl
InChIInChI=1S/C19H16N4S2.2ClH/c1-3-7-16-13(5-1)9-20-18(21-16)24-11-15-12-25-19-22-17-8-4-2-6-14(17)10-23(15)19;;/h1-8,12H,9-11H2,(H,20,21);2*1H
InChIKeyBLUOAZHJWSVCKM-UHFFFAOYSA-N
XLogP5.64
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The IUPAC name of 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride (CID 169005196) is 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride.
What is the SMILES notation for 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The canonical SMILES for 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride is C1=C(CSC2=NCc3ccccc3N2)N2Cc3ccccc3N=C2S1.Cl.Cl.
What is the InChIKey of 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The InChIKey is BLUOAZHJWSVCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S2.2ClH/c1-3-7-16-13(5-1)9-20-18(21-16)24-11-15-12-25-19-22-17-8-4-2-6-14(17)10-23(15)19;;/h1-8,12H,9-11H2,(H,20,21);2*1H.
What are the key properties of 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride has a molecular weight of 437.42 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride is sourced from PubChem (CID 169005196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).