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

C18H22N4O2S2 — CID 16952488

IUPACN-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(SC)ccc21
InChIInChI=1S/C18H22N4O2S2/c1-5-24-9-8-22-15-7-6-13(25-4)11-16(15)26-18(22)19-17(23)14-10-12(2)21(3)20-14/h6-7,10-11H,5,8-9H2,1-4H3/b19-18-
InChIKeyNFZOTKJNOKPVDU-HNENSFHCSA-N
MW390.53 g/mol
LogP3.24
Rot. Bonds6

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

N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 16952488) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID16952488
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC NameN-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(SC)ccc21
InChIInChI=1S/C18H22N4O2S2/c1-5-24-9-8-22-15-7-6-13(25-4)11-16(15)26-18(22)19-17(23)14-10-12(2)21(3)20-14/h6-7,10-11H,5,8-9H2,1-4H3/b19-18-
InChIKeyNFZOTKJNOKPVDU-HNENSFHCSA-N
XLogP3.24
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(1,5-dimethylpyrazole-3-carbonyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16952449
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
CID 16952498
ethyl 2-[6-bromo-2-(1,5-dimethylpyrazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16952397
5-methyl-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-3-carboxamide
CID 16954020
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952446
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40952062
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide
CID 16953899
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952412
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407598
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]quinoxaline-2-carboxamide
CID 43938262
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,5-dimethylpyrazole-3-carboxamide
CID 16952184

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide (CID 16952488) is N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide is CCOCCn1/c(=N/C(=O)c2cc(C)n(C)n2)sc2cc(SC)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is NFZOTKJNOKPVDU-HNENSFHCSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-5-24-9-8-22-15-7-6-13(25-4)11-16(15)26-18(22)19-17(23)14-10-12(2)21(3)20-14/h6-7,10-11H,5,8-9H2,1-4H3/b19-18-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide?
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 16952488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).