ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

C26H18FN3O6S — CID 18868234

IUPACethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C23C(=O)N(C)c2ccccc23)nc1C
InChIInChI=1S/C26H18FN3O6S/c1-4-35-23(33)21-12(2)28-25(37-21)30-22(32)20-18(19(31)14-11-13(27)9-10-17(14)36-20)26(30)15-7-5-6-8-16(15)29(3)24(26)34/h5-11H,4H2,1-3H3
InChIKeyDYXUHOPCPHTKJO-UHFFFAOYSA-N
MW519.51 g/mol
LogP3.75
Rot. Bonds3

About ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18868234) has the molecular formula C26H18FN3O6S and a molecular weight of 519.51 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID18868234
Molecular FormulaC26H18FN3O6S
Molecular Weight519.51 g/mol
Exact Mass519.09
IUPAC Nameethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C23C(=O)N(C)c2ccccc23)nc1C
InChIInChI=1S/C26H18FN3O6S/c1-4-35-23(33)21-12(2)28-25(37-21)30-22(32)20-18(19(31)14-11-13(27)9-10-17(14)36-20)26(30)15-7-5-6-8-16(15)29(3)24(26)34/h5-11H,4H2,1-3H3
InChIKeyDYXUHOPCPHTKJO-UHFFFAOYSA-N
XLogP3.75
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1'-ethyl-7-fluorospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868200
prop-2-enyl 2-[7-fluoro-1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18868396
ethyl 2-[7-chloro-1'-[(4-chlorophenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18867991
methyl 2-[1'-[(2-chlorophenyl)methyl]-7-fluoro-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18868529
ethyl 2-[1'-[(2-chlorophenyl)methyl]-7-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18869021
prop-2-enyl 2-[1'-[(4-fluorophenyl)methyl]-7-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18868932
ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate
CID 18867412
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868618
methyl 2-[7-chloro-1'-[(2-fluorophenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18868170
prop-2-enyl 4-methyl-2-[7-methyl-1'-[(3-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate
CID 18869441
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1',7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868733
1'-benzyl-2-(6-ethoxy-1,3-benzothiazol-2-yl)-7-fluorospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 18868234) is ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C23C(=O)N(C)c2ccccc23)nc1C.
What is the InChIKey of ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DYXUHOPCPHTKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O6S/c1-4-35-23(33)21-12(2)28-25(37-21)30-22(32)20-18(19(31)14-11-13(27)9-10-17(14)36-20)26(30)15-7-5-6-8-16(15)29(3)24(26)34/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 519.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluoro-1'-methyl-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18868234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).