N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide

C23H28N2O2S2 — CID 30680347

IUPACN-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)/N=c2\sc3cc(C)ccc3n2CCSC)c1
InChIInChI=1S/C23H28N2O2S2/c1-4-5-6-13-27-19-9-7-8-18(16-19)22(26)24-23-25(12-14-28-3)20-11-10-17(2)15-21(20)29-23/h7-11,15-16H,4-6,12-14H2,1-3H3/b24-23-
InChIKeyGNACEDZUUBZBGY-VHXPQNKSSA-N
MW428.62 g/mol
LogP5.68
Rot. Bonds9

About N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide

N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide (PubChem CID 30680347) has the molecular formula C23H28N2O2S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide.

Molecular Properties

Compound NameN-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
PubChem CID30680347
Molecular FormulaC23H28N2O2S2
Molecular Weight428.62 g/mol
Exact Mass428.16
IUPAC NameN-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)/N=c2\sc3cc(C)ccc3n2CCSC)c1
InChIInChI=1S/C23H28N2O2S2/c1-4-5-6-13-27-19-9-7-8-18(16-19)22(26)24-23-25(12-14-28-3)20-11-10-17(2)15-21(20)29-23/h7-11,15-16H,4-6,12-14H2,1-3H3/b24-23-
InChIKeyGNACEDZUUBZBGY-VHXPQNKSSA-N
XLogP5.68
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.68
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

N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-pentoxybenzamide
CID 30680588
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680478
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098
methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5073015
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 30680301

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide?
The IUPAC name of N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide (CID 30680347) is N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide.
What is the SMILES notation for N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide?
The canonical SMILES for N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)/N=c2\sc3cc(C)ccc3n2CCSC)c1.
What is the InChIKey of N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide?
The InChIKey is GNACEDZUUBZBGY-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O2S2/c1-4-5-6-13-27-19-9-7-8-18(16-19)22(26)24-23-25(12-14-28-3)20-11-10-17(2)15-21(20)29-23/h7-11,15-16H,4-6,12-14H2,1-3H3/b24-23-.
What are the key properties of N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide?
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide has a molecular weight of 428.62 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide is sourced from PubChem (CID 30680347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).