[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate

C22H19N3O5S — CID 167797770

IUPAC[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate
SMILESCc1csc(NC(=O)COC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)n1
InChIInChI=1S/C22H19N3O5S/c1-13-12-31-22(23-13)25-19(26)11-29-21(28)15-6-4-7-16(9-15)24-20(27)18-10-14-5-2-3-8-17(14)30-18/h2-9,12,18H,10-11H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyMUGDOZSJJVBOAB-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.19
Rot. Bonds6

About [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate

[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate (PubChem CID 167797770) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate
PubChem CID167797770
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate
SMILESCc1csc(NC(=O)COC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)n1
InChIInChI=1S/C22H19N3O5S/c1-13-12-31-22(23-13)25-19(26)11-29-21(28)15-6-4-7-16(9-15)24-20(27)18-10-14-5-2-3-8-17(14)30-18/h2-9,12,18H,10-11H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyMUGDOZSJJVBOAB-UHFFFAOYSA-N
XLogP3.19
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate with MolForge

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Related Compounds

(2R)-N-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690824
N-(4-acetyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47121329
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 64558448
(2R)-N-(3-acetamidophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41045133
ethyl 4-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]piperidine-1-carboxylate
CID 55821307
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47163706
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]butanoic acid
CID 120523389
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
N-[3-(3-aminopropylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 119406678
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230019
N-[3-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55810481
N-[3-[ethyl(2-methylprop-2-enyl)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 87003658

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate?
The IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate (CID 167797770) is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate is Cc1csc(NC(=O)COC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)n1.
What is the InChIKey of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate?
The InChIKey is MUGDOZSJJVBOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-13-12-31-22(23-13)25-19(26)11-29-21(28)15-6-4-7-16(9-15)24-20(27)18-10-14-5-2-3-8-17(14)30-18/h2-9,12,18H,10-11H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate?
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate has a molecular weight of 437.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoate is sourced from PubChem (CID 167797770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).