methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate

C22H23N3O6S — CID 108738968

IUPACmethyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate
SMILESCOCCN1CC(C(=O)Nc2oc(C)c(C(=O)OC)c2-c2nc3ccccc3s2)CC1=O
InChIInChI=1S/C22H23N3O6S/c1-12-17(22(28)30-3)18(21-23-14-6-4-5-7-15(14)32-21)20(31-12)24-19(27)13-10-16(26)25(11-13)8-9-29-2/h4-7,13H,8-11H2,1-3H3,(H,24,27)
InChIKeyBFMXGRZJRPVRSK-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.08
Rot. Bonds7

About methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 108738968) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate
PubChem CID108738968
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate
SMILESCOCCN1CC(C(=O)Nc2oc(C)c(C(=O)OC)c2-c2nc3ccccc3s2)CC1=O
InChIInChI=1S/C22H23N3O6S/c1-12-17(22(28)30-3)18(21-23-14-6-4-5-7-15(14)32-21)20(31-12)24-19(27)13-10-16(26)25(11-13)8-9-29-2/h4-7,13H,8-11H2,1-3H3,(H,24,27)
InChIKeyBFMXGRZJRPVRSK-UHFFFAOYSA-N
XLogP3.08
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 108805574
methyl 4-(1,3-benzothiazol-2-yl)-5-[(2-bromobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108761638
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[(5-methylfuran-2-carbonyl)amino]furan-3-carboxylate
CID 108738990
methyl 4-(1,3-benzothiazol-2-yl)-5-[(3-methoxycarbonylbenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108738991
methyl 3-(2,6-dichlorophenyl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,2-oxazole-4-carboxylate
CID 108746329
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate
CID 108738928
methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108738881
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-methylfuran-3-carboxylate
CID 108761707
1-(2-methoxyethyl)-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 108747681
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 108740387
(3R)-1-(2-methoxyethyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 94045996
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108738911

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate (CID 108738968) is methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate is COCCN1CC(C(=O)Nc2oc(C)c(C(=O)OC)c2-c2nc3ccccc3s2)CC1=O.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is BFMXGRZJRPVRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-12-17(22(28)30-3)18(21-23-14-6-4-5-7-15(14)32-21)20(31-12)24-19(27)13-10-16(26)25(11-13)8-9-29-2/h4-7,13H,8-11H2,1-3H3,(H,24,27).
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate?
methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108738968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).