ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate

C17H15N3O4S2 — CID 7521205

IUPACethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc3ccccc3s2)c(C(N)=O)c1C
InChIInChI=1S/C17H15N3O4S2/c1-3-24-17(23)12-8(2)11(13(18)21)15(26-12)20-14(22)16-19-9-6-4-5-7-10(9)25-16/h4-7H,3H2,1-2H3,(H2,18,21)(H,20,22)
InChIKeyOQKKSIYNLXRPIF-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.19
Rot. Bonds5

About ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate

ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate (PubChem CID 7521205) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate
PubChem CID7521205
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Nameethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc3ccccc3s2)c(C(N)=O)c1C
InChIInChI=1S/C17H15N3O4S2/c1-3-24-17(23)12-8(2)11(13(18)21)15(26-12)20-14(22)16-19-9-6-4-5-7-10(9)25-16/h4-7H,3H2,1-2H3,(H2,18,21)(H,20,22)
InChIKeyOQKKSIYNLXRPIF-UHFFFAOYSA-N
XLogP3.19
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521196
ethyl 4-carbamoyl-5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7521227
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 16874609
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521531
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 44917872
ethyl 4-carbamoyl-5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 1219793
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate
CID 2945464
ethyl 4-carbamoyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7521258
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate (CID 7521205) is ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2nc3ccccc3s2)c(C(N)=O)c1C.
What is the InChIKey of ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate?
The InChIKey is OQKKSIYNLXRPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-3-24-17(23)12-8(2)11(13(18)21)15(26-12)20-14(22)16-19-9-6-4-5-7-10(9)25-16/h4-7H,3H2,1-2H3,(H2,18,21)(H,20,22).
What are the key properties of ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate?
ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7521205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).