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

C21H23ClN2O4S — CID 41202679

IUPACN-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C21H23ClN2O4S/c1-5-28-11-10-24-19-13(2)15(22)7-9-18(19)29-21(24)23-20(25)14-6-8-16(26-3)17(12-14)27-4/h6-9,12H,5,10-11H2,1-4H3/b23-21-
InChIKeyMMFDROVCUGCQNU-LNVKXUELSA-N
MW434.95 g/mol
LogP4.46
Rot. Bonds7

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

N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide (PubChem CID 41202679) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
PubChem CID41202679
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC NameN-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C21H23ClN2O4S/c1-5-28-11-10-24-19-13(2)15(22)7-9-18(19)29-21(24)23-20(25)14-6-8-16(26-3)17(12-14)27-4/h6-9,12H,5,10-11H2,1-4H3/b23-21-
InChIKeyMMFDROVCUGCQNU-LNVKXUELSA-N
XLogP4.46
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40886481
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40697688
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 41202477
4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939019
N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939553
4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202639
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
CID 43939471
4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41203375
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 40888404
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide (CID 41202679) is N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide is CCOCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The InChIKey is MMFDROVCUGCQNU-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-5-28-11-10-24-19-13(2)15(22)7-9-18(19)29-21(24)23-20(25)14-6-8-16(26-3)17(12-14)27-4/h6-9,12H,5,10-11H2,1-4H3/b23-21-.
What are the key properties of N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide has a molecular weight of 434.95 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide is sourced from PubChem (CID 41202679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).