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

C19H14ClFN4S2 — CID 169005127

IUPAC7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline
SMILESFc1cccc2c1CN=C(SCC1=CSC3=Nc4ccc(Cl)cc4CN13)N2
InChIInChI=1S/C19H14ClFN4S2/c20-12-4-5-16-11(6-12)8-25-13(10-27-19(25)24-16)9-26-18-22-7-14-15(21)2-1-3-17(14)23-18/h1-6,10H,7-9H2,(H,22,23)
InChIKeyRYLUMKRXVWFZIZ-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.59
Rot. Bonds2

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

7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 169005127) has the molecular formula C19H14ClFN4S2 and a molecular weight of 416.93 g/mol. Its IUPAC name is 7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID169005127
Molecular FormulaC19H14ClFN4S2
Molecular Weight416.93 g/mol
Exact Mass416.03
IUPAC Name7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline
SMILESFc1cccc2c1CN=C(SCC1=CSC3=Nc4ccc(Cl)cc4CN13)N2
InChIInChI=1S/C19H14ClFN4S2/c20-12-4-5-16-11(6-12)8-25-13(10-27-19(25)24-16)9-26-18-22-7-14-15(21)2-1-3-17(14)23-18/h1-6,10H,7-9H2,(H,22,23)
InChIKeyRYLUMKRXVWFZIZ-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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Related Compounds

Etasuline
CID 135407187
N-(4-chloro-2-methylphenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2865536
N-(4-chlorophenyl)-2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135631358
N-(4-Chloro-2-methylphenyl)-4,5-dihydro-2-thiazolamine
CID 14033151
3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine
CID 20815318
N-(4-chloro-2-methylphenyl)-3-ethyl-4-(4-fluorophenyl)-1,3-thiazol-2-imine
CID 20815573
N-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine
CID 20815574
2-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-fluorophenyl)-5-oxo-1,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-4-amine
CID 143795795
3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-8-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 169004971
3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-7-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 169005059
3-(1,4-dihydroquinazolin-2-ylsulfanylmethyl)-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 169005234
3-[(4,4-dimethyl-1H-quinazolin-2-yl)sulfanylmethyl]-6-fluoro-5H-[1,3]thiazolo[2,3-b]quinazoline
CID 169005261

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of 7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline (CID 169005127) is 7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for 7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for 7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline is Fc1cccc2c1CN=C(SCC1=CSC3=Nc4ccc(Cl)cc4CN13)N2.
What is the InChIKey of 7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is RYLUMKRXVWFZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4S2/c20-12-4-5-16-11(6-12)8-25-13(10-27-19(25)24-16)9-26-18-22-7-14-15(21)2-1-3-17(14)23-18/h1-6,10H,7-9H2,(H,22,23).
What are the key properties of 7-chloro-3-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline?
7-chloro-3-[(5-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-[(5-fluoro-1,4-dihydroquinazolin-2-yl)sulfanylmethyl]-5H-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 169005127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).