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

C19H17Cl3N4S2 — CID 169005143

IUPAC8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
SMILESCl.Cl.Clc1ccc2c(c1)N=C1SC=C(CSC3=NCc4ccccc4N3)N1C2
InChIInChI=1S/C19H15ClN4S2.2ClH/c20-14-6-5-13-9-24-15(11-26-19(24)23-17(13)7-14)10-25-18-21-8-12-3-1-2-4-16(12)22-18;;/h1-7,11H,8-10H2,(H,21,22);2*1H
InChIKeyLZIXDHUGGPQWAA-UHFFFAOYSA-N
MW471.87 g/mol
LogP6.29
Rot. Bonds2

About 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride

8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride (PubChem CID 169005143) has the molecular formula C19H17Cl3N4S2 and a molecular weight of 471.87 g/mol. Its IUPAC name is 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride.

Molecular Properties

Compound Name8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
PubChem CID169005143
Molecular FormulaC19H17Cl3N4S2
Molecular Weight471.87 g/mol
Exact Mass470.00
IUPAC Name8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride
SMILESCl.Cl.Clc1ccc2c(c1)N=C1SC=C(CSC3=NCc4ccccc4N3)N1C2
InChIInChI=1S/C19H15ClN4S2.2ClH/c20-14-6-5-13-9-24-15(11-26-19(24)23-17(13)7-14)10-25-18-21-8-12-3-1-2-4-16(12)22-18;;/h1-7,11H,8-10H2,(H,21,22);2*1H
InChIKeyLZIXDHUGGPQWAA-UHFFFAOYSA-N
XLogP6.29
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The IUPAC name of 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride (CID 169005143) is 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride.
What is the SMILES notation for 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The canonical SMILES for 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride is Cl.Cl.Clc1ccc2c(c1)N=C1SC=C(CSC3=NCc4ccccc4N3)N1C2.
What is the InChIKey of 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
The InChIKey is LZIXDHUGGPQWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4S2.2ClH/c20-14-6-5-13-9-24-15(11-26-19(24)23-17(13)7-14)10-25-18-21-8-12-3-1-2-4-16(12)22-18;;/h1-7,11H,8-10H2,(H,21,22);2*1H.
What are the key properties of 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride?
8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride has a molecular weight of 471.87 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-5H-[1,3]thiazolo[2,3-b]quinazoline;dihydrochloride is sourced from PubChem (CID 169005143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).