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

C26H18FN3O5S — CID 18868200

IUPAC2-(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
SMILESCCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2c1nc(C)c(C(C)=O)s1
InChIInChI=1S/C26H18FN3O5S/c1-4-29-17-8-6-5-7-16(17)26(24(29)34)19-20(32)15-11-14(27)9-10-18(15)35-21(19)23(33)30(26)25-28-12(2)22(36-25)13(3)31/h5-11H,4H2,1-3H3
InChIKeyFPXMVCYYRMMUTJ-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.17
Rot. Bonds3

About 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

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 (PubChem CID 18868200) has the molecular formula C26H18FN3O5S and a molecular weight of 503.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID18868200
Molecular FormulaC26H18FN3O5S
Molecular Weight503.51 g/mol
Exact Mass503.10
IUPAC Name2-(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
SMILESCCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2c1nc(C)c(C(C)=O)s1
InChIInChI=1S/C26H18FN3O5S/c1-4-29-17-8-6-5-7-16(17)26(24(29)34)19-20(32)15-11-14(27)9-10-18(15)35-21(19)23(33)30(26)25-28-12(2)22(36-25)13(3)31/h5-11H,4H2,1-3H3
InChIKeyFPXMVCYYRMMUTJ-UHFFFAOYSA-N
XLogP4.17
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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
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 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-[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
1'-ethyl-7-fluoro-2-(2-hydroxyethyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868190
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
7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868388
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-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)C2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2c1nc(C)c(C(C)=O)s1.
What is the InChIKey of 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?
The InChIKey is FPXMVCYYRMMUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O5S/c1-4-29-17-8-6-5-7-16(17)26(24(29)34)19-20(32)15-11-14(27)9-10-18(15)35-21(19)23(33)30(26)25-28-12(2)22(36-25)13(3)31/h5-11H,4H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 503.51 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18868200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).