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

C22H26N2O3S3 — CID 41148456

IUPACN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
SMILESCSCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H26N2O3S3/c1-14(2)30(26,27)18-8-6-7-17(13-18)21(25)23-22-24(9-10-28-5)19-11-15(3)16(4)12-20(19)29-22/h6-8,11-14H,9-10H2,1-5H3/b23-22-
InChIKeyZADFMRTULZIPBD-FCQUAONHSA-N
MW462.66 g/mol
LogP4.61
Rot. Bonds6

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

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide (PubChem CID 41148456) has the molecular formula C22H26N2O3S3 and a molecular weight of 462.66 g/mol. Its IUPAC name is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
PubChem CID41148456
Molecular FormulaC22H26N2O3S3
Molecular Weight462.66 g/mol
Exact Mass462.11
IUPAC NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
SMILESCSCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H26N2O3S3/c1-14(2)30(26,27)18-8-6-7-17(13-18)21(25)23-22-24(9-10-28-5)19-11-15(3)16(4)12-20(19)29-22/h6-8,11-14H,9-10H2,1-5H3/b23-22-
InChIKeyZADFMRTULZIPBD-FCQUAONHSA-N
XLogP4.61
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148461
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148452
ethyl 2-[5,6-dimethyl-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148323
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 30680540
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149159
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
CID 41148246
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41018310
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
3-propan-2-ylsulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41148235
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide (CID 41148456) is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide is CSCCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide?
The InChIKey is ZADFMRTULZIPBD-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O3S3/c1-14(2)30(26,27)18-8-6-7-17(13-18)21(25)23-22-24(9-10-28-5)19-11-15(3)16(4)12-20(19)29-22/h6-8,11-14H,9-10H2,1-5H3/b23-22-.
What are the key properties of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide?
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide has a molecular weight of 462.66 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41148456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).