4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C24H30N2O4S — CID 5189278

IUPAC4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(OCC)ccc3n2CCOCC)cc1
InChIInChI=1S/C24H30N2O4S/c1-4-7-15-30-19-10-8-18(9-11-19)23(27)25-24-26(14-16-28-5-2)21-13-12-20(29-6-3)17-22(21)31-24/h8-13,17H,4-7,14-16H2,1-3H3/b25-24-
InChIKeyCRXQGCSEDVSQOJ-IZHYLOQSSA-N
MW442.58 g/mol
LogP5.06
Rot. Bonds11

About 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 5189278) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID5189278
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(OCC)ccc3n2CCOCC)cc1
InChIInChI=1S/C24H30N2O4S/c1-4-7-15-30-19-10-8-18(9-11-19)23(27)25-24-26(14-16-28-5-2)21-13-12-20(29-6-3)17-22(21)31-24/h8-13,17H,4-7,14-16H2,1-3H3/b25-24-
InChIKeyCRXQGCSEDVSQOJ-IZHYLOQSSA-N
XLogP5.06
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.06
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

methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 4247343
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3645274
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 5068215
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4085221
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984529
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-ylsulfonylbenzamide
CID 4163440
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 4105205

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 5189278) is 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCCCOc1ccc(C(=O)/N=c2\sc3cc(OCC)ccc3n2CCOCC)cc1.
What is the InChIKey of 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is CRXQGCSEDVSQOJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-4-7-15-30-19-10-8-18(9-11-19)23(27)25-24-26(14-16-28-5-2)21-13-12-20(29-6-3)17-22(21)31-24/h8-13,17H,4-7,14-16H2,1-3H3/b25-24-.
What are the key properties of 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 442.58 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 5189278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).