N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide

C23H28N2O3S2 — CID 30680494

IUPACN-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3ccc(OC)cc3n2CCSC)cc1
InChIInChI=1S/C23H28N2O3S2/c1-4-5-6-14-28-18-9-7-17(8-10-18)22(26)24-23-25(13-15-29-3)20-16-19(27-2)11-12-21(20)30-23/h7-12,16H,4-6,13-15H2,1-3H3/b24-23-
InChIKeyDRUSNKUFLZBINL-VHXPQNKSSA-N
MW444.62 g/mol
LogP5.38
Rot. Bonds10

About N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide

N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide (PubChem CID 30680494) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
PubChem CID30680494
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC NameN-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3ccc(OC)cc3n2CCSC)cc1
InChIInChI=1S/C23H28N2O3S2/c1-4-5-6-14-28-18-9-7-17(8-10-18)22(26)24-23-25(13-15-29-3)20-16-19(27-2)11-12-21(20)30-23/h7-12,16H,4-6,13-15H2,1-3H3/b24-23-
InChIKeyDRUSNKUFLZBINL-VHXPQNKSSA-N
XLogP5.38
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.38
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-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 41126186
4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680492
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 41126037
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364421
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4671047
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
CID 30680347
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]furan-2-carboxamide
CID 41125623
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41124938

Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The IUPAC name of N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide (CID 30680494) is N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide.
What is the SMILES notation for N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The canonical SMILES for N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)/N=c2\sc3ccc(OC)cc3n2CCSC)cc1.
What is the InChIKey of N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
The InChIKey is DRUSNKUFLZBINL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-4-5-6-14-28-18-9-7-17(8-10-18)22(26)24-23-25(13-15-29-3)20-16-19(27-2)11-12-21(20)30-23/h7-12,16H,4-6,13-15H2,1-3H3/b24-23-.
What are the key properties of N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide?
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide has a molecular weight of 444.62 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide is sourced from PubChem (CID 30680494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).