ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate

C24H20N2O5S2 — CID 16874609

IUPACethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(=O)OC)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C24H20N2O5S2/c1-4-31-24(29)19-13(2)18(21-25-16-7-5-6-8-17(16)32-21)22(33-19)26-20(27)14-9-11-15(12-10-14)23(28)30-3/h5-12H,4H2,1-3H3,(H,26,27)
InChIKeyQPVNOLISFQOWEO-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.55
Rot. Bonds6

About ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate

ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 16874609) has the molecular formula C24H20N2O5S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID16874609
Molecular FormulaC24H20N2O5S2
Molecular Weight480.57 g/mol
Exact Mass480.08
IUPAC Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(=O)OC)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C24H20N2O5S2/c1-4-31-24(29)19-13(2)18(21-25-16-7-5-6-8-17(16)32-21)22(33-19)26-20(27)14-9-11-15(12-10-14)23(28)30-3/h5-12H,4H2,1-3H3,(H,26,27)
InChIKeyQPVNOLISFQOWEO-UHFFFAOYSA-N
XLogP5.55
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046273
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046252
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
CID 121046264
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874633
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874660
ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 16874604
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874661
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]naphthalene-2-carboxamide
CID 16874515
methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 3259528
ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521205
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 16874523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 16874609) is ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(C(=O)OC)cc2)c(-c2nc3ccccc3s2)c1C.
What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is QPVNOLISFQOWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S2/c1-4-31-24(29)19-13(2)18(21-25-16-7-5-6-8-17(16)32-21)22(33-19)26-20(27)14-9-11-15(12-10-14)23(28)30-3/h5-12H,4H2,1-3H3,(H,26,27).
What are the key properties of ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 16874609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).