4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide

C21H19N3O4S — CID 7152631

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)c3ccc(N4C(=O)CCC4=O)cc3)n(C)c12
InChIInChI=1S/C21H19N3O4S/c1-12-4-9-15(28-3)18-19(12)29-21(23(18)2)22-20(27)13-5-7-14(8-6-13)24-16(25)10-11-17(24)26/h4-9H,10-11H2,1-3H3/b22-21-
InChIKeyHOLUMTLEZKHATD-DQRAZIAOSA-N
MW409.47 g/mol
LogP2.95
Rot. Bonds3

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 7152631) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID7152631
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)c3ccc(N4C(=O)CCC4=O)cc3)n(C)c12
InChIInChI=1S/C21H19N3O4S/c1-12-4-9-15(28-3)18-19(12)29-21(23(18)2)22-20(27)13-5-7-14(8-6-13)24-16(25)10-11-17(24)26/h4-9H,10-11H2,1-3H3/b22-21-
InChIKeyHOLUMTLEZKHATD-DQRAZIAOSA-N
XLogP2.95
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2150824
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 2150919
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfanylbenzamide
CID 41127134
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136933
4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41364257
3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885153
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4111010
4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885349
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 2150950
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045476
N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 7590249
2,6-dimethoxy-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152680

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 7152631) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is COc1ccc(C)c2s/c(=N\C(=O)c3ccc(N4C(=O)CCC4=O)cc3)n(C)c12.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is HOLUMTLEZKHATD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-4-9-15(28-3)18-19(12)29-21(23(18)2)22-20(27)13-5-7-14(8-6-13)24-16(25)10-11-17(24)26/h4-9H,10-11H2,1-3H3/b22-21-.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 409.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 7152631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).