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

C21H24N2OS3 — CID 30680540

IUPACN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
SMILESCCSc1cccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCSC)c1
InChIInChI=1S/C21H24N2OS3/c1-5-26-17-8-6-7-16(13-17)20(24)22-21-23(9-10-25-4)18-11-14(2)15(3)12-19(18)27-21/h6-8,11-13H,5,9-10H2,1-4H3/b22-21-
InChIKeyILZDYBOAVYTCQI-DQRAZIAOSA-N
MW416.64 g/mol
LogP5.54
Rot. Bonds6

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

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide (PubChem CID 30680540) has the molecular formula C21H24N2OS3 and a molecular weight of 416.64 g/mol. Its IUPAC name is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
PubChem CID30680540
Molecular FormulaC21H24N2OS3
Molecular Weight416.64 g/mol
Exact Mass416.11
IUPAC NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
SMILESCCSc1cccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCSC)c1
InChIInChI=1S/C21H24N2OS3/c1-5-26-17-8-6-7-16(13-17)20(24)22-21-23(9-10-25-4)18-11-14(2)15(3)12-19(18)27-21/h6-8,11-13H,5,9-10H2,1-4H3/b22-21-
InChIKeyILZDYBOAVYTCQI-DQRAZIAOSA-N
XLogP5.54
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148456
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524476
3-chloro-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047892
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680515
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 42524439
3-ethylsulfanyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004977
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 30680520
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
CID 30680534
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
CID 30680347
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524449

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide (CID 30680540) is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide.
What is the SMILES notation for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The canonical SMILES for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide is CCSc1cccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCSC)c1.
What is the InChIKey of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
The InChIKey is ILZDYBOAVYTCQI-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2OS3/c1-5-26-17-8-6-7-16(13-17)20(24)22-21-23(9-10-25-4)18-11-14(2)15(3)12-19(18)27-21/h6-8,11-13H,5,9-10H2,1-4H3/b22-21-.
What are the key properties of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide?
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide has a molecular weight of 416.64 g/mol, XLogP of 5.54, 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]-3-ethylsulfanylbenzamide is sourced from PubChem (CID 30680540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).