[2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate

C21H16N2O4S — CID 7743974

IUPAC[2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)o2)c1
InChIInChI=1S/C21H16N2O4S/c1-13-5-4-6-14(11-13)22-19(24)12-26-21(25)17-10-9-16(27-17)20-23-15-7-2-3-8-18(15)28-20/h2-11H,12H2,1H3,(H,22,24)
InChIKeySDQLEAUBLWPGTN-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.66
Rot. Bonds5

About [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate

[2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate (PubChem CID 7743974) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
PubChem CID7743974
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)o2)c1
InChIInChI=1S/C21H16N2O4S/c1-13-5-4-6-14(11-13)22-19(24)12-26-21(25)17-10-9-16(27-17)20-23-15-7-2-3-8-18(15)28-20/h2-11H,12H2,1H3,(H,22,24)
InChIKeySDQLEAUBLWPGTN-UHFFFAOYSA-N
XLogP4.66
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743896
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743934
5-(1,3-benzothiazol-2-yl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 46441275
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
1-(2-fluoro-5-methylphenyl)ethyl 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 154874473
5-(1,3-benzothiazol-2-yl)-N-[3-(pyridin-2-ylmethoxy)phenyl]furan-2-carboxamide
CID 46461021
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 5016157
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 1250236
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 8988220

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate (CID 7743974) is [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate is Cc1cccc(NC(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)o2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
The InChIKey is SDQLEAUBLWPGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-13-5-4-6-14(11-13)22-19(24)12-26-21(25)17-10-9-16(27-17)20-23-15-7-2-3-8-18(15)28-20/h2-11H,12H2,1H3,(H,22,24).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate?
[2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate is sourced from PubChem (CID 7743974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).