[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate

C21H23N3O6S2 — CID 55323218

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cs1
InChIInChI=1S/C21H23N3O6S2/c1-4-24(15(3)25)21-23-16(13-31-21)12-30-20(26)19-10-18(8-7-14(19)2)32(27,28)22-11-17-6-5-9-29-17/h5-10,13,22H,4,11-12H2,1-3H3
InChIKeyIOVZSNHNFVIQGU-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.25
Rot. Bonds9

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate (PubChem CID 55323218) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
PubChem CID55323218
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cs1
InChIInChI=1S/C21H23N3O6S2/c1-4-24(15(3)25)21-23-16(13-31-21)12-30-20(26)19-10-18(8-7-14(19)2)32(27,28)22-11-17-6-5-9-29-17/h5-10,13,22H,4,11-12H2,1-3H3
InChIKeyIOVZSNHNFVIQGU-UHFFFAOYSA-N
XLogP3.25
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate (CID 55323218) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate is CCN(C(C)=O)c1nc(COC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2C)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate?
The InChIKey is IOVZSNHNFVIQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-4-24(15(3)25)21-23-16(13-31-21)12-30-20(26)19-10-18(8-7-14(19)2)32(27,28)22-11-17-6-5-9-29-17/h5-10,13,22H,4,11-12H2,1-3H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate has a molecular weight of 477.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 55323218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).