methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate

C25H20N4O5S — CID 108738892

IUPACmethyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CCc2nc3ccccc3[nH]c2=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H20N4O5S/c1-13-20(25(32)33-2)21(24-28-16-9-5-6-10-18(16)35-24)23(34-13)29-19(30)12-11-17-22(31)27-15-8-4-3-7-14(15)26-17/h3-10H,11-12H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyGXXYIVZAAWLIQP-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.46
Rot. Bonds6

About methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate (PubChem CID 108738892) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate
PubChem CID108738892
Molecular FormulaC25H20N4O5S
Molecular Weight488.53 g/mol
Exact Mass488.12
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)CCc2nc3ccccc3[nH]c2=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C25H20N4O5S/c1-13-20(25(32)33-2)21(24-28-16-9-5-6-10-18(16)35-24)23(34-13)29-19(30)12-11-17-22(31)27-15-8-4-3-7-14(15)26-17/h3-10H,11-12H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyGXXYIVZAAWLIQP-UHFFFAOYSA-N
XLogP4.46
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate with MolForge

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Related Compounds

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)-2-methyl-5-[(5-methylfuran-2-carbonyl)amino]furan-3-carboxylate
CID 108738990
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-methylfuran-3-carboxylate
CID 108761707
methyl 4-(1,3-benzothiazol-2-yl)-5-[(2-bromobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108761638
methyl 4-(1,3-benzothiazol-2-yl)-5-[(3-methoxycarbonylbenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108738991
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate
CID 136782710
methyl 4-(1,3-benzothiazol-2-yl)-5-[(2,5-dichlorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108738881
N-(2,6-dimethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164666
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761674
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108738911
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761663
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108761673

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate (CID 108738892) is methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)CCc2nc3ccccc3[nH]c2=O)c1-c1nc2ccccc2s1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate?
The InChIKey is GXXYIVZAAWLIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-13-20(25(32)33-2)21(24-28-16-9-5-6-10-18(16)35-24)23(34-13)29-19(30)12-11-17-22(31)27-15-8-4-3-7-14(15)26-17/h3-10H,11-12H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate?
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate has a molecular weight of 488.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate is sourced from PubChem (CID 108738892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).