methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate

C16H12BrN3O2S2 — CID 4540134

IUPACmethyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Br)cc2)C2(Nc3ccccc3S2)S1
InChIInChI=1S/C16H12BrN3O2S2/c1-22-15(21)14-19-20(11-8-6-10(17)7-9-11)16(24-14)18-12-4-2-3-5-13(12)23-16/h2-9,18H,1H3
InChIKeyLRIUFWQPBOZCQM-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.32
Rot. Bonds2

About methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate

methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate (PubChem CID 4540134) has the molecular formula C16H12BrN3O2S2 and a molecular weight of 422.33 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
PubChem CID4540134
Molecular FormulaC16H12BrN3O2S2
Molecular Weight422.33 g/mol
Exact Mass420.96
IUPAC Namemethyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Br)cc2)C2(Nc3ccccc3S2)S1
InChIInChI=1S/C16H12BrN3O2S2/c1-22-15(21)14-19-20(11-8-6-10(17)7-9-11)16(24-14)18-12-4-2-3-5-13(12)23-16/h2-9,18H,1H3
InChIKeyLRIUFWQPBOZCQM-UHFFFAOYSA-N
XLogP4.32
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate (CID 4540134) is methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate is COC(=O)C1=NN(c2ccc(Br)cc2)C2(Nc3ccccc3S2)S1.
What is the InChIKey of methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate?
The InChIKey is LRIUFWQPBOZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S2/c1-22-15(21)14-19-20(11-8-6-10(17)7-9-11)16(24-14)18-12-4-2-3-5-13(12)23-16/h2-9,18H,1H3.
What are the key properties of methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate?
methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate has a molecular weight of 422.33 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate is sourced from PubChem (CID 4540134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).