N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide

C19H14ClN3O3S — CID 4657833

IUPACN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cccc(Cl)c21
InChIInChI=1S/C19H14ClN3O3S/c1-2-22-16-13(20)8-5-9-14(16)27-19(22)21-15(24)10-23-17(25)11-6-3-4-7-12(11)18(23)26/h3-9H,2,10H2,1H3/b21-19-
InChIKeyPEKSGMYSNSHUJZ-VZCXRCSSSA-N
MW399.86 g/mol
LogP3.10
Rot. Bonds3

About N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide

N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4657833) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID4657833
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC NameN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cccc(Cl)c21
InChIInChI=1S/C19H14ClN3O3S/c1-2-22-16-13(20)8-5-9-14(16)27-19(22)21-15(24)10-23-17(25)11-6-3-4-7-12(11)18(23)26/h3-9H,2,10H2,1H3/b21-19-
InChIKeyPEKSGMYSNSHUJZ-VZCXRCSSSA-N
XLogP3.10
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.10
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

2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
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-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 2150912
2-(1,3-dioxoisoindol-2-yl)-N-(3,4,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4592901
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204117
3,5-dichloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5222427
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 41001527
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 8612234
2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540710
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 41001557
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 2105025

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 4657833) is N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide is CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is PEKSGMYSNSHUJZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-2-22-16-13(20)8-5-9-14(16)27-19(22)21-15(24)10-23-17(25)11-6-3-4-7-12(11)18(23)26/h3-9H,2,10H2,1H3/b21-19-.
What are the key properties of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 399.86 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4657833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).