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

C21H19N3O5S — CID 2150919

IUPACN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
InChIInChI=1S/C21H19N3O5S/c1-23-18-14(28-2)7-8-15(29-3)19(18)30-21(23)22-20(27)12-5-4-6-13(11-12)24-16(25)9-10-17(24)26/h4-8,11H,9-10H2,1-3H3/b22-21-
InChIKeyGDEOVZOGQUWNTL-DQRAZIAOSA-N
MW425.47 g/mol
LogP2.65
Rot. Bonds4

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

N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 2150919) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID2150919
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOc1ccc(OC)c2c1s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
InChIInChI=1S/C21H19N3O5S/c1-23-18-14(28-2)7-8-15(29-3)19(18)30-21(23)22-20(27)12-5-4-6-13(11-12)24-16(25)9-10-17(24)26/h4-8,11H,9-10H2,1-3H3/b22-21-
InChIKeyGDEOVZOGQUWNTL-DQRAZIAOSA-N
XLogP2.65
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136933
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7152631
3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3495808
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41134363
3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885153
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 2150976
4-tert-butyl-N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885349
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 2150973
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092444
3-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886638

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 2150919) is N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is COc1ccc(OC)c2c1s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C.
What is the InChIKey of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is GDEOVZOGQUWNTL-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-23-18-14(28-2)7-8-15(29-3)19(18)30-21(23)22-20(27)12-5-4-6-13(11-12)24-16(25)9-10-17(24)26/h4-8,11H,9-10H2,1-3H3/b22-21-.
What are the key properties of N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 425.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 2150919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).