N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide

C17H20N4O2S2 — CID 16952498

IUPACN-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(C)n(C)n1)n2CCSC
InChIInChI=1S/C17H20N4O2S2/c1-11-9-13(19-20(11)2)16(22)18-17-21(7-8-24-4)14-6-5-12(23-3)10-15(14)25-17/h5-6,9-10H,7-8H2,1-4H3/b18-17-
InChIKeyUNUCWIZQJGPIFL-ZCXUNETKSA-N
MW376.51 g/mol
LogP2.86
Rot. Bonds5

About N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide

N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 16952498) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID16952498
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC NameN-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(C)n(C)n1)n2CCSC
InChIInChI=1S/C17H20N4O2S2/c1-11-9-13(19-20(11)2)16(22)18-17-21(7-8-24-4)14-6-5-12(23-3)10-15(14)25-17/h5-6,9-10H,7-8H2,1-4H3/b18-17-
InChIKeyUNUCWIZQJGPIFL-ZCXUNETKSA-N
XLogP2.86
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952184
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880162
2,3-dimethoxy-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124950
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41124938
2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124888
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
CID 16952488
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16952449
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952446
2-methoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 40699936
ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16952397

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide (CID 16952498) is N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide is COc1ccc2c(c1)s/c(=N\C(=O)c1cc(C)n(C)n1)n2CCSC.
What is the InChIKey of N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is UNUCWIZQJGPIFL-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-11-9-13(19-20(11)2)16(22)18-17-21(7-8-24-4)14-6-5-12(23-3)10-15(14)25-17/h5-6,9-10H,7-8H2,1-4H3/b18-17-.
What are the key properties of N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide?
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 376.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 16952498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).