methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate

C15H13N3O3S2 — CID 177371189

IUPACmethyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C15H13N3O3S2/c1-7-10(14(20)21-2)12(16)23-11(7)13(19)18-15-17-8-5-3-4-6-9(8)22-15/h3-6H,16H2,1-2H3,(H,17,18,19)
InChIKeyZZGGTOAEGAIGJC-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.29
Rot. Bonds3

About methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 177371189) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID177371189
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Namemethyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc(C(=O)Nc2nc3ccccc3s2)c1C
InChIInChI=1S/C15H13N3O3S2/c1-7-10(14(20)21-2)12(16)23-11(7)13(19)18-15-17-8-5-3-4-6-9(8)22-15/h3-6H,16H2,1-2H3,(H,17,18,19)
InChIKeyZZGGTOAEGAIGJC-UHFFFAOYSA-N
XLogP3.29
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 177371189) is methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(N)sc(C(=O)Nc2nc3ccccc3s2)c1C.
What is the InChIKey of methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is ZZGGTOAEGAIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-7-10(14(20)21-2)12(16)23-11(7)13(19)18-15-17-8-5-3-4-6-9(8)22-15/h3-6H,16H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 177371189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).