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

C26H28N2O3S — CID 43939080

IUPAC4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2CCOCC)cc1
InChIInChI=1S/C26H28N2O3S/c1-3-5-17-31-21-13-10-20(11-14-21)25(29)27-26-28(16-18-30-4-2)23-15-12-19-8-6-7-9-22(19)24(23)32-26/h6-15H,3-5,16-18H2,1-2H3/b27-26-
InChIKeyBJXXHDMMJRBDDY-RQZHXJHFSA-N
MW448.59 g/mol
LogP5.81
Rot. Bonds9

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

4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide (PubChem CID 43939080) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
PubChem CID43939080
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2CCOCC)cc1
InChIInChI=1S/C26H28N2O3S/c1-3-5-17-31-21-13-10-20(11-14-21)25(29)27-26-28(16-18-30-4-2)23-15-12-19-8-6-7-9-22(19)24(23)32-26/h6-15H,3-5,16-18H2,1-2H3/b27-26-
InChIKeyBJXXHDMMJRBDDY-RQZHXJHFSA-N
XLogP5.81
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939041
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 41202574
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]furan-2-carboxamide
CID 7153255
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
3-pentoxy-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43946306
methyl 2-[2-[4-[4-[[3-(2-methoxy-2-oxoethyl)benzo[g][1,3]benzothiazol-2-ylidene]carbamoyl]phenoxy]benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43942350
(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41202896
4-tert-butyl-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 4191264
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]acetamide
CID 7152869
2,6-dimethoxy-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 41202013

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide (CID 43939080) is 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide is CCCCOc1ccc(C(=O)/N=c2\sc3c4ccccc4ccc3n2CCOCC)cc1.
What is the InChIKey of 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide?
The InChIKey is BJXXHDMMJRBDDY-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-3-5-17-31-21-13-10-20(11-14-21)25(29)27-26-28(16-18-30-4-2)23-15-12-19-8-6-7-9-22(19)24(23)32-26/h6-15H,3-5,16-18H2,1-2H3/b27-26-.
What are the key properties of 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide?
4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide has a molecular weight of 448.59 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43939080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).