ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

C38H31Cl2FN10O2S2 — CID 164948862

IUPACethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4cc(C)c(F)cc4Cl)c3c2s1.[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc(C)cc4Cl)c3c2s1
InChIInChI=1S/C19H15ClFN5OS.C19H16ClN5OS/c1-3-27-17(22)19-26-13-5-4-12-15(16(13)28-19)18(24-8-23-12)25-14-6-9(2)11(21)7-10(14)20;1-3-26-17(21)19-25-14-7-6-13-15(16(14)27-19)18(23-9-22-13)24-12-5-4-10(2)8-11(12)20/h4-8,22H,3H2,1-2H3,(H,23,24,25);4-9,21H,3H2,1-2H3,(H,22,23,24)/b22-17-;21-17-
InChIKeyAGEGULNOUYSQRB-XCYPYGCTSA-N
MW813.77 g/mol
LogP10.75
Rot. Bonds8

About ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 164948862) has the molecular formula C38H31Cl2FN10O2S2 and a molecular weight of 813.77 g/mol. Its IUPAC name is ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Nameethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID164948862
Molecular FormulaC38H31Cl2FN10O2S2
Molecular Weight813.77 g/mol
Exact Mass812.14
IUPAC Nameethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4cc(C)c(F)cc4Cl)c3c2s1.[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc(C)cc4Cl)c3c2s1
InChIInChI=1S/C19H15ClFN5OS.C19H16ClN5OS/c1-3-27-17(22)19-26-13-5-4-12-15(16(13)28-19)18(24-8-23-12)25-14-6-9(2)11(21)7-10(14)20;1-3-26-17(21)19-25-14-7-6-13-15(16(14)27-19)18(23-9-22-13)24-12-5-4-10(2)8-11(12)20/h4-8,22H,3H2,1-2H3,(H,23,24,25);4-9,21H,3H2,1-2H3,(H,22,23,24)/b22-17-;21-17-
InChIKeyAGEGULNOUYSQRB-XCYPYGCTSA-N
XLogP10.75
TPSA167.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.77
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate with MolForge

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Related Compounds

Methyl 9-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529609
Methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529610
Methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529770
Methyl 9-(2-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 73345875
Methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxylate
CID 71272330
Methyl 9-(3-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529613
Methyl 9-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529741
Ethyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 132018767
Butyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529633
Methyl 9-(3,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529771
9-(3-chloro-4-fluoroanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
CID 71529668
9-(2-fluoro-4-methylanilino)-N'-(2-morpholin-4-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
CID 118357996

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 164948862) is ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4cc(C)c(F)cc4Cl)c3c2s1.[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc(C)cc4Cl)c3c2s1.
What is the InChIKey of ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is AGEGULNOUYSQRB-XCYPYGCTSA-N. The full InChI is InChI=1S/C19H15ClFN5OS.C19H16ClN5OS/c1-3-27-17(22)19-26-13-5-4-12-15(16(13)28-19)18(24-8-23-12)25-14-6-9(2)11(21)7-10(14)20;1-3-26-17(21)19-25-14-7-6-13-15(16(14)27-19)18(23-9-22-13)24-12-5-4-10(2)8-11(12)20/h4-8,22H,3H2,1-2H3,(H,23,24,25);4-9,21H,3H2,1-2H3,(H,22,23,24)/b22-17-;21-17-.
What are the key properties of ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 813.77 g/mol, XLogP of 10.75, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 164948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).