N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide

C21H24N2O2S2 — CID 41125875

IUPACN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCSC)cc1
InChIInChI=1S/C21H24N2O2S2/c1-5-25-17-8-6-16(7-9-17)20(24)22-21-23(10-11-26-4)18-12-14(2)15(3)13-19(18)27-21/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-
InChIKeyXYHSBVSPRUEXDN-DQRAZIAOSA-N
MW400.57 g/mol
LogP4.82
Rot. Bonds6

About N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide (PubChem CID 41125875) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
PubChem CID41125875
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCSC)cc1
InChIInChI=1S/C21H24N2O2S2/c1-5-25-17-8-6-16(7-9-17)20(24)22-21-23(10-11-26-4)18-12-14(2)15(3)13-19(18)27-21/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-
InChIKeyXYHSBVSPRUEXDN-DQRAZIAOSA-N
XLogP4.82
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
4-ethoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 40700057
4-ethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697618
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-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 30680540
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 30680494
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 41126186

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide?
The IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide (CID 41125875) is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide.
What is the SMILES notation for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide?
The canonical SMILES for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide is CCOc1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCSC)cc1.
What is the InChIKey of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide?
The InChIKey is XYHSBVSPRUEXDN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-5-25-17-8-6-16(7-9-17)20(24)22-21-23(10-11-26-4)18-12-14(2)15(3)13-19(18)27-21/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-.
What are the key properties of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide?
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide has a molecular weight of 400.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide is sourced from PubChem (CID 41125875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).