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

C20H22N2O4S — CID 5100755

IUPACN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2ccccc21
InChIInChI=1S/C20H22N2O4S/c1-4-26-10-9-22-17-7-5-6-8-18(17)27-20(22)21-19(23)14-11-15(24-2)13-16(12-14)25-3/h5-8,11-13H,4,9-10H2,1-3H3/b21-20-
InChIKeyMQHNOAOENCMXNG-MRCUWXFGSA-N
MW386.47 g/mol
LogP3.50
Rot. Bonds7

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

N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide (PubChem CID 5100755) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
PubChem CID5100755
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2ccccc21
InChIInChI=1S/C20H22N2O4S/c1-4-26-10-9-22-17-7-5-6-8-18(17)27-20(22)21-19(23)14-11-15(24-2)13-16(12-14)25-3/h5-8,11-13H,4,9-10H2,1-3H3/b21-20-
InChIKeyMQHNOAOENCMXNG-MRCUWXFGSA-N
XLogP3.50
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.50
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-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 4072917
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 7523844
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 5068202
2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 4103243
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4577895
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methylsulfonylbenzamide
CID 16799622

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide (CID 5100755) is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide is CCOCCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2ccccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide?
The InChIKey is MQHNOAOENCMXNG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-26-10-9-22-17-7-5-6-8-18(17)27-20(22)21-19(23)14-11-15(24-2)13-16(12-14)25-3/h5-8,11-13H,4,9-10H2,1-3H3/b21-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide?
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide has a molecular weight of 386.47 g/mol, XLogP of 3.50, 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)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide is sourced from PubChem (CID 5100755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).