2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide

C20H17N3O3S — CID 4592901

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCc1cc(C)c2c(c1)s/c(=N\C(=O)CN1C(=O)c3ccccc3C1=O)n2C
InChIInChI=1S/C20H17N3O3S/c1-11-8-12(2)17-15(9-11)27-20(22(17)3)21-16(24)10-23-18(25)13-6-4-5-7-14(13)19(23)26/h4-9H,10H2,1-3H3/b21-20-
InChIKeyUOJPNIOWEDAJJF-MRCUWXFGSA-N
MW379.44 g/mol
LogP2.58
Rot. Bonds2

About 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 4592901) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID4592901
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCc1cc(C)c2c(c1)s/c(=N\C(=O)CN1C(=O)c3ccccc3C1=O)n2C
InChIInChI=1S/C20H17N3O3S/c1-11-8-12(2)17-15(9-11)27-20(22(17)3)21-16(24)10-23-18(25)13-6-4-5-7-14(13)19(23)26/h4-9H,10H2,1-3H3/b21-20-
InChIKeyUOJPNIOWEDAJJF-MRCUWXFGSA-N
XLogP2.58
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.58
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-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204117
2-(1,3-dioxoisoindol-2-yl)-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 2150906
2-(1,3-dioxoisoindol-2-yl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 40886587
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4657833
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4626475
2-methyl-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4145691
2-(1,3-benzodioxol-5-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41107793
2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 8612234
methyl 2-[4,6-dichloro-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204826
2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540710
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43985003
3-(2,5-dioxopyrrolidin-1-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3495808

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide (CID 4592901) is 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide is Cc1cc(C)c2c(c1)s/c(=N\C(=O)CN1C(=O)c3ccccc3C1=O)n2C.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is UOJPNIOWEDAJJF-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11-8-12(2)17-15(9-11)27-20(22(17)3)21-16(24)10-23-18(25)13-6-4-5-7-14(13)19(23)26/h4-9H,10H2,1-3H3/b21-20-.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 379.44 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 4592901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).