N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C23H23N3O5S — CID 41134363

IUPACN-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCCCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H23N3O5S/c1-4-10-25-16-12-17(30-2)18(31-3)13-19(16)32-23(25)24-22(29)14-6-5-7-15(11-14)26-20(27)8-9-21(26)28/h5-7,11-13H,4,8-10H2,1-3H3/b24-23-
InChIKeyIBZWODUTPZTFBZ-VHXPQNKSSA-N
MW453.52 g/mol
LogP3.52
Rot. Bonds6

About N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 41134363) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID41134363
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCCCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H23N3O5S/c1-4-10-25-16-12-17(30-2)18(31-3)13-19(16)32-23(25)24-22(29)14-6-5-7-15(11-14)26-20(27)8-9-21(26)28/h5-7,11-13H,4,8-10H2,1-3H3/b24-23-
InChIKeyIBZWODUTPZTFBZ-VHXPQNKSSA-N
XLogP3.52
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.52
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

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-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136933
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092290
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)-4-(dimethylamino)benzamide
CID 40697354
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 2150919
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996802
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694493
2-chloro-N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41134027
3-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886638
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 41134150
4-(diethylsulfamoyl)-N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41134050

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 41134363) is N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is CCCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is IBZWODUTPZTFBZ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-4-10-25-16-12-17(30-2)18(31-3)13-19(16)32-23(25)24-22(29)14-6-5-7-15(11-14)26-20(27)8-9-21(26)28/h5-7,11-13H,4,8-10H2,1-3H3/b24-23-.
What are the key properties of N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 453.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 41134363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).