ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate

C21H16N2O3S2 — CID 2141417

IUPACethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C21H16N2O3S2/c1-2-26-21(25)13-7-3-4-8-14(13)22-19(24)17-11-12-18(27-17)20-23-15-9-5-6-10-16(15)28-20/h3-12H,2H2,1H3,(H,22,24)
InChIKeyYOPFTVJLCXWIDX-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.45
Rot. Bonds5

About ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate

ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate (PubChem CID 2141417) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate
PubChem CID2141417
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Nameethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C21H16N2O3S2/c1-2-26-21(25)13-7-3-4-8-14(13)22-19(24)17-11-12-18(27-17)20-23-15-9-5-6-10-16(15)28-20/h3-12H,2H2,1H3,(H,22,24)
InChIKeyYOPFTVJLCXWIDX-UHFFFAOYSA-N
XLogP5.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4088395
Methyl 2-{[(2-chloro-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}benzoate
CID 850740
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
3-[[2-(1,3-Benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid
CID 2987937
4-(Ethoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11163678
4-(Tert-butoxymethyl)-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11234067
2-[[3-(1,3-Benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid
CID 2811898
Methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2095034
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2361418
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2385257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate (CID 2141417) is ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate?
The InChIKey is YOPFTVJLCXWIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-2-26-21(25)13-7-3-4-8-14(13)22-19(24)17-11-12-18(27-17)20-23-15-9-5-6-10-16(15)28-20/h3-12H,2H2,1H3,(H,22,24).
What are the key properties of ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate?
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate has a molecular weight of 408.50 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 2141417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).