methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate

C23H20N2O5S — CID 108738928

IUPACmethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)Cc2ccc(OC)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H20N2O5S/c1-13-19(23(27)29-3)20(22-24-16-6-4-5-7-17(16)31-22)21(30-13)25-18(26)12-14-8-10-15(28-2)11-9-14/h4-11H,12H2,1-3H3,(H,25,26)
InChIKeyMTHUQLIZQKSYPI-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.84
Rot. Bonds6

About methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 108738928) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate
PubChem CID108738928
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(NC(=O)Cc2ccc(OC)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H20N2O5S/c1-13-19(23(27)29-3)20(22-24-16-6-4-5-7-17(16)31-22)21(30-13)25-18(26)12-14-8-10-15(28-2)11-9-14/h4-11H,12H2,1-3H3,(H,25,26)
InChIKeyMTHUQLIZQKSYPI-UHFFFAOYSA-N
XLogP4.84
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]furan-3-carboxylate
CID 108738892
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-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108738911
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-(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
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108738882
methyl 4-(1,3-benzothiazol-2-yl)-2-methyl-5-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]furan-3-carboxylate
CID 136782710

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate (CID 108738928) is methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate is COC(=O)c1c(C)oc(NC(=O)Cc2ccc(OC)cc2)c1-c1nc2ccccc2s1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is MTHUQLIZQKSYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-13-19(23(27)29-3)20(22-24-16-6-4-5-7-17(16)31-22)21(30-13)25-18(26)12-14-8-10-15(28-2)11-9-14/h4-11H,12H2,1-3H3,(H,25,26).
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate?
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 108738928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).