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

C21H19N3O3S — CID 3495808

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCc1cc(C)c2c(c1)s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
InChIInChI=1S/C21H19N3O3S/c1-12-9-13(2)19-16(10-12)28-21(23(19)3)22-20(27)14-5-4-6-15(11-14)24-17(25)7-8-18(24)26/h4-6,9-11H,7-8H2,1-3H3/b22-21-
InChIKeyCBFMCQYITFQQSB-DQRAZIAOSA-N
MW393.47 g/mol
LogP3.25
Rot. Bonds2

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3495808) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3495808
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCc1cc(C)c2c(c1)s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C
InChIInChI=1S/C21H19N3O3S/c1-12-9-13(2)19-16(10-12)28-21(23(19)3)22-20(27)14-5-4-6-15(11-14)24-17(25)7-8-18(24)26/h4-6,9-11H,7-8H2,1-3H3/b22-21-
InChIKeyCBFMCQYITFQQSB-DQRAZIAOSA-N
XLogP3.25
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.25
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

3-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886638
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 2150919
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136933
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41134363
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5224044
4-(benzenesulfonamido)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043630
2-methyl-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4145691
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996802
ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092444
5-methyl-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-3-carboxamide
CID 16953837
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5082137

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3495808) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide is Cc1cc(C)c2c(c1)s/c(=N\C(=O)c1cccc(N3C(=O)CCC3=O)c1)n2C.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is CBFMCQYITFQQSB-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12-9-13(2)19-16(10-12)28-21(23(19)3)22-20(27)14-5-4-6-15(11-14)24-17(25)7-8-18(24)26/h4-6,9-11H,7-8H2,1-3H3/b22-21-.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 393.47 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3495808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).