3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline

C21H19FN4S2 — CID 169005261

IUPAC3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline
SMILESCC1(C)N=C(SCC2=CSC3=Nc4cccc(F)c4CN23)Nc2ccccc21
InChIInChI=1S/C21H19FN4S2/c1-21(2)15-6-3-4-8-18(15)23-19(25-21)27-11-13-12-28-20-24-17-9-5-7-16(22)14(17)10-26(13)20/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyXXCHQIBRPNXDEH-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.67
Rot. Bonds2

About 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline

3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 169005261) has the molecular formula C21H19FN4S2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID169005261
Molecular FormulaC21H19FN4S2
Molecular Weight410.54 g/mol
Exact Mass410.10
IUPAC Name3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline
SMILESCC1(C)N=C(SCC2=CSC3=Nc4cccc(F)c4CN23)Nc2ccccc21
InChIInChI=1S/C21H19FN4S2/c1-21(2)15-6-3-4-8-18(15)23-19(25-21)27-11-13-12-28-20-24-17-9-5-7-16(22)14(17)10-26(13)20/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyXXCHQIBRPNXDEH-UHFFFAOYSA-N
XLogP5.67
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline (CID 169005261) is 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline is CC1(C)N=C(SCC2=CSC3=Nc4cccc(F)c4CN23)Nc2ccccc21.
What is the InChIKey of 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is XXCHQIBRPNXDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4S2/c1-21(2)15-6-3-4-8-18(15)23-19(25-21)27-11-13-12-28-20-24-17-9-5-7-16(22)14(17)10-26(13)20/h3-9,12H,10-11H2,1-2H3,(H,23,25).
What are the key properties of 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline?
3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 410.54 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 169005261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).