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

C17H14ClN3O2S2 — CID 5079169

IUPACethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)C2(Nc3ccccc3S2)S1
InChIInChI=1S/C17H14ClN3O2S2/c1-2-23-16(22)15-20-21(12-7-5-6-11(18)10-12)17(25-15)19-13-8-3-4-9-14(13)24-17/h3-10,19H,2H2,1H3
InChIKeyQQMRFAGNUMWLKF-UHFFFAOYSA-N
MW391.91 g/mol
LogP4.60
Rot. Bonds3

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

ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate (PubChem CID 5079169) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
PubChem CID5079169
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC Nameethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2)C2(Nc3ccccc3S2)S1
InChIInChI=1S/C17H14ClN3O2S2/c1-2-23-16(22)15-20-21(12-7-5-6-11(18)10-12)17(25-15)19-13-8-3-4-9-14(13)24-17/h3-10,19H,2H2,1H3
InChIKeyQQMRFAGNUMWLKF-UHFFFAOYSA-N
XLogP4.60
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(4-bromophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate
CID 4540134
ethyl (5R)-4-(3-chlorophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530324
ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530305
ethyl 8-(4-bromophenyl)-4-(4-chlorophenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,6,8-triene-2-carboxylate
CID 91962592
ethyl 7-acetyl-4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2-carboxylate
CID 2954205
2-O-ethyl 7-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3823660
dimethyl 4-(3-chlorophenyl)-8,9-dimethyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 23605124
ethyl (5S)-8-(4-chlorophenyl)-4-(4-methylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-diene-2-carboxylate
CID 40922583
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
CID 76849388
ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
CID 134106872
diethyl (5R)-8,9-dimethyl-4-(3-nitrophenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 92669960
7-O-ethyl 2-O-methyl 4-(4-chlorophenyl)-8-methyl-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 3724023

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate (CID 5079169) is ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate is CCOC(=O)C1=NN(c2cccc(Cl)c2)C2(Nc3ccccc3S2)S1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate?
The InChIKey is QQMRFAGNUMWLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c1-2-23-16(22)15-20-21(12-7-5-6-11(18)10-12)17(25-15)19-13-8-3-4-9-14(13)24-17/h3-10,19H,2H2,1H3.
What are the key properties of ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate?
ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate has a molecular weight of 391.91 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)spiro[1,3,4-thiadiazole-5,2'-3H-1,3-benzothiazole]-2-carboxylate is sourced from PubChem (CID 5079169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).