ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

C21H22FN5O2S — CID 176978595

IUPACethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILESCC.[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(OCC)cc4F)c3c2s1
InChIInChI=1S/C19H16FN5O2S.C2H6/c1-3-27-10-4-5-12(11(20)8-10)24-18-15-13(22-9-23-18)6-7-14-16(15)28-19(25-14)17(21)26-2;1-2/h4-9,21H,3H2,1-2H3,(H,22,23,24);1-2H3/b21-17-;
InChIKeySHASJDMXXRCSPH-BMEBGVJCSA-N
MW427.51 g/mol
LogP5.52
Rot. Bonds5

About ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 176978595) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Nameethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID176978595
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Nameethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILESCC.[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(OCC)cc4F)c3c2s1
InChIInChI=1S/C19H16FN5O2S.C2H6/c1-3-27-10-4-5-12(11(20)8-10)24-18-15-13(22-9-23-18)6-7-14-16(15)28-19(25-14)17(21)26-2;1-2/h4-9,21H,3H2,1-2H3,(H,22,23,24);1-2H3/b21-17-;
InChIKeySHASJDMXXRCSPH-BMEBGVJCSA-N
XLogP5.52
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529626
3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 167814081
9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxamide
CID 71277772
9-(2,4-dimethoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboxamide
CID 118352762
9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
CID 71529680
N'-benzyl-9-(2-fluoro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
CID 123642202
9-(4-bromo-2-fluoroanilino)-N'-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
CID 71529692
N-(2,4-dichlorophenyl)-2-methyl-[1,3]thiazolo[5,4-f]quinazolin-9-amine
CID 142719360
4-ethoxy-2-fluoro-N-methylaniline
CID 68515674
2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine
CID 68519576
N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 86586464

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 176978595) is ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is CC.[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc(OCC)cc4F)c3c2s1.
What is the InChIKey of ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is SHASJDMXXRCSPH-BMEBGVJCSA-N. The full InChI is InChI=1S/C19H16FN5O2S.C2H6/c1-3-27-10-4-5-12(11(20)8-10)24-18-15-13(22-9-23-18)6-7-14-16(15)28-19(25-14)17(21)26-2;1-2/h4-9,21H,3H2,1-2H3,(H,22,23,24);1-2H3/b21-17-;.
What are the key properties of ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 427.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 176978595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).