6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

C26H25N3O5S — CID 108746466

IUPAC6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C3CC(=O)N(c4ccc5sc(C)nc5c4)C3)C1)O2
InChIInChI=1S/C26H25N3O5S/c1-15-27-20-10-17(3-6-23(20)35-15)29-13-16(9-24(29)31)25(32)28-8-7-26(14-28)12-21(30)19-11-18(33-2)4-5-22(19)34-26/h3-6,10-11,16H,7-9,12-14H2,1-2H3
InChIKeyKCEPAAZCUBIPKX-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.60
Rot. Bonds3

About 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one

6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 108746466) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID108746466
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C3CC(=O)N(c4ccc5sc(C)nc5c4)C3)C1)O2
InChIInChI=1S/C26H25N3O5S/c1-15-27-20-10-17(3-6-23(20)35-15)29-13-16(9-24(29)31)25(32)28-8-7-26(14-28)12-21(30)19-11-18(33-2)4-5-22(19)34-26/h3-6,10-11,16H,7-9,12-14H2,1-2H3
InChIKeyKCEPAAZCUBIPKX-UHFFFAOYSA-N
XLogP3.60
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1'-[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108810019
1'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108809874
1'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585966
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
1'-(6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586218
ethyl 4-[4-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)-2-oxopyrrolidin-1-yl]benzoate
CID 108757852
N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804592
1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746453
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
1'-[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 18573660
6-methoxy-1'-(oxolane-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735613
1'-[(2E,4E)-hexa-2,4-dienoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746393

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 108746466) is 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C3CC(=O)N(c4ccc5sc(C)nc5c4)C3)C1)O2.
What is the InChIKey of 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is KCEPAAZCUBIPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-15-27-20-10-17(3-6-23(20)35-15)29-13-16(9-24(29)31)25(32)28-8-7-26(14-28)12-21(30)19-11-18(33-2)4-5-22(19)34-26/h3-6,10-11,16H,7-9,12-14H2,1-2H3.
What are the key properties of 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one?
6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 491.57 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 108746466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).