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

C21H24N2O4S3 — CID 41148452

IUPACN-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
SMILESCOc1ccc2s/c(=N\C(=O)c3cccc(S(=O)(=O)C(C)C)c3)n(CCSC)c2c1
InChIInChI=1S/C21H24N2O4S3/c1-14(2)30(25,26)17-7-5-6-15(12-17)20(24)22-21-23(10-11-28-4)18-13-16(27-3)8-9-19(18)29-21/h5-9,12-14H,10-11H2,1-4H3/b22-21-
InChIKeyZIMJYDYCKCZTRW-DQRAZIAOSA-N
MW464.63 g/mol
LogP4.00
Rot. Bonds7

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

N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide (PubChem CID 41148452) has the molecular formula C21H24N2O4S3 and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
PubChem CID41148452
Molecular FormulaC21H24N2O4S3
Molecular Weight464.63 g/mol
Exact Mass464.09
IUPAC NameN-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
SMILESCOc1ccc2s/c(=N\C(=O)c3cccc(S(=O)(=O)C(C)C)c3)n(CCSC)c2c1
InChIInChI=1S/C21H24N2O4S3/c1-14(2)30(25,26)17-7-5-6-15(12-17)20(24)22-21-23(10-11-28-4)18-13-16(27-3)8-9-19(18)29-21/h5-9,12-14H,10-11H2,1-4H3/b22-21-
InChIKeyZIMJYDYCKCZTRW-DQRAZIAOSA-N
XLogP4.00
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148461
4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680492
4-[cyclopropyl(methyl)sulfamoyl]-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364421
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]furan-2-carboxamide
CID 41125623
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 30680494
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-propan-2-ylsulfonylbenzamide
CID 41148246
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41124938
methyl 2-[5-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851514
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918

Frequently Asked Questions

What is the IUPAC name of N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide (CID 41148452) is N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide is COc1ccc2s/c(=N\C(=O)c3cccc(S(=O)(=O)C(C)C)c3)n(CCSC)c2c1.
What is the InChIKey of N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide?
The InChIKey is ZIMJYDYCKCZTRW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O4S3/c1-14(2)30(25,26)17-7-5-6-15(12-17)20(24)22-21-23(10-11-28-4)18-13-16(27-3)8-9-19(18)29-21/h5-9,12-14H,10-11H2,1-4H3/b22-21-.
What are the key properties of N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide?
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide has a molecular weight of 464.63 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41148452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).