N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide

C22H26N2O4S — CID 40697688

IUPACN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H26N2O4S/c1-6-28-10-9-24-17-11-14(2)15(3)12-20(17)29-22(24)23-21(25)16-7-8-18(26-4)19(13-16)27-5/h7-8,11-13H,6,9-10H2,1-5H3/b23-22-
InChIKeyOBGGYFOKVLACOJ-FCQUAONHSA-N
MW414.53 g/mol
LogP4.11
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide

N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide (PubChem CID 40697688) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
PubChem CID40697688
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H26N2O4S/c1-6-28-10-9-24-17-11-14(2)15(3)12-20(17)29-22(24)23-21(25)16-7-8-18(26-4)19(13-16)27-5/h7-8,11-13H,6,9-10H2,1-5H3/b23-22-
InChIKeyOBGGYFOKVLACOJ-FCQUAONHSA-N
XLogP4.11
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide 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

N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 41102163
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40952062
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 41202679
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524476
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
3,4-diethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980184
4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41102179
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 8612770
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide (CID 40697688) is N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide is CCOCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The InChIKey is OBGGYFOKVLACOJ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-6-28-10-9-24-17-11-14(2)15(3)12-20(17)29-22(24)23-21(25)16-7-8-18(26-4)19(13-16)27-5/h7-8,11-13H,6,9-10H2,1-5H3/b23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide has a molecular weight of 414.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide is sourced from PubChem (CID 40697688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).