N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

C23H23N3O3S — CID 40694477

IUPACN-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3C(=O)CCC3=O)cc1)n2C
InChIInChI=1S/C23H23N3O3S/c1-3-4-5-15-6-11-18-19(14-15)30-23(25(18)2)24-22(29)16-7-9-17(10-8-16)26-20(27)12-13-21(26)28/h6-11,14H,3-5,12-13H2,1-2H3/b24-23-
InChIKeyYSTHCBBMOQVIQB-VHXPQNKSSA-N
MW421.52 g/mol
LogP3.98
Rot. Bonds5

About N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide

N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 40694477) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID40694477
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3C(=O)CCC3=O)cc1)n2C
InChIInChI=1S/C23H23N3O3S/c1-3-4-5-15-6-11-18-19(14-15)30-23(25(18)2)24-22(29)16-7-9-17(10-8-16)26-20(27)12-13-21(26)28/h6-11,14H,3-5,12-13H2,1-2H3/b24-23-
InChIKeyYSTHCBBMOQVIQB-VHXPQNKSSA-N
XLogP3.98
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3508105
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 40996647
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508445
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40996856
4-(2,5-dioxopyrrolidin-1-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984994
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43978287
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40996721
methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40997015
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3663511
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340089
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 40997029

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 40694477) is N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N3C(=O)CCC3=O)cc1)n2C.
What is the InChIKey of N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is YSTHCBBMOQVIQB-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-4-5-15-6-11-18-19(14-15)30-23(25(18)2)24-22(29)16-7-9-17(10-8-16)26-20(27)12-13-21(26)28/h6-11,14H,3-5,12-13H2,1-2H3/b24-23-.
What are the key properties of N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 421.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 40694477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).