7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline

C19H14ClFN4S2 — CID 169005313

IUPAC7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline
SMILESFc1ccc2c(c1)CN=C(SCC1=CSC3=Nc4ccc(Cl)cc4CN13)N2
InChIInChI=1S/C19H14ClFN4S2/c20-13-1-3-17-12(5-13)8-25-15(10-27-19(25)24-17)9-26-18-22-7-11-6-14(21)2-4-16(11)23-18/h1-6,10H,7-9H2,(H,22,23)
InChIKeyYIVTVMJBJXMVJW-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.59
Rot. Bonds2

About 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline

7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 169005313) has the molecular formula C19H14ClFN4S2 and a molecular weight of 416.93 g/mol. Its IUPAC name is 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID169005313
Molecular FormulaC19H14ClFN4S2
Molecular Weight416.93 g/mol
Exact Mass416.03
IUPAC Name7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline
SMILESFc1ccc2c(c1)CN=C(SCC1=CSC3=Nc4ccc(Cl)cc4CN13)N2
InChIInChI=1S/C19H14ClFN4S2/c20-13-1-3-17-12(5-13)8-25-15(10-27-19(25)24-17)9-26-18-22-7-11-6-14(21)2-4-16(11)23-18/h1-6,10H,7-9H2,(H,22,23)
InChIKeyYIVTVMJBJXMVJW-UHFFFAOYSA-N
XLogP5.59
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline (CID 169005313) is 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline is Fc1ccc2c(c1)CN=C(SCC1=CSC3=Nc4ccc(Cl)cc4CN13)N2.
What is the InChIKey of 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is YIVTVMJBJXMVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4S2/c20-13-1-3-17-12(5-13)8-25-15(10-27-19(25)24-17)9-26-18-22-7-11-6-14(21)2-4-16(11)23-18/h1-6,10H,7-9H2,(H,22,23).
What are the key properties of 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline?
7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 416.93 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(6-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 169005313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).