methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

C20H14FN3O3S2 — CID 135521437

IUPACmethyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CSc3nc(-c4ccc(F)cc4)cs3)nc2c1
InChIInChI=1S/C20H14FN3O3S2/c1-27-19(26)12-4-7-14-15(8-12)22-17(24-18(14)25)10-29-20-23-16(9-28-20)11-2-5-13(21)6-3-11/h2-9H,10H2,1H3,(H,22,24,25)
InChIKeyOPBVFBXEABMLAN-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.26
Rot. Bonds5

About methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135521437) has the molecular formula C20H14FN3O3S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135521437
Molecular FormulaC20H14FN3O3S2
Molecular Weight427.48 g/mol
Exact Mass427.05
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CSc3nc(-c4ccc(F)cc4)cs3)nc2c1
InChIInChI=1S/C20H14FN3O3S2/c1-27-19(26)12-4-7-14-15(8-12)22-17(24-18(14)25)10-29-20-23-16(9-28-20)11-2-5-13(21)6-3-11/h2-9H,10H2,1H3,(H,22,24,25)
InChIKeyOPBVFBXEABMLAN-UHFFFAOYSA-N
XLogP4.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135521437) is methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(-c4ccc(F)cc4)cs3)nc2c1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is OPBVFBXEABMLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S2/c1-27-19(26)12-4-7-14-15(8-12)22-17(24-18(14)25)10-29-20-23-16(9-28-20)11-2-5-13(21)6-3-11/h2-9H,10H2,1H3,(H,22,24,25).
What are the key properties of methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135521437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).