N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C17H17Cl2N3O4S — CID 41203282

IUPACN-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCCOCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H17Cl2N3O4S/c1-2-26-8-7-21-16-11(4-3-10(18)15(16)19)27-17(21)20-12(23)9-22-13(24)5-6-14(22)25/h3-4H,2,5-9H2,1H3/b20-17-
InChIKeyMBBJAPSBEBDIDB-JZJYNLBNSA-N
MW430.31 g/mol
LogP2.62
Rot. Bonds6

About N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 41203282) has the molecular formula C17H17Cl2N3O4S and a molecular weight of 430.31 g/mol. Its IUPAC name is N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID41203282
Molecular FormulaC17H17Cl2N3O4S
Molecular Weight430.31 g/mol
Exact Mass429.03
IUPAC NameN-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCCOCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C17H17Cl2N3O4S/c1-2-26-8-7-21-16-11(4-3-10(18)15(16)19)27-17(21)20-12(23)9-22-13(24)5-6-14(22)25/h3-4H,2,5-9H2,1H3/b20-17-
InChIKeyMBBJAPSBEBDIDB-JZJYNLBNSA-N
XLogP2.62
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 3598018
4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939019
4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202639
N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939553
2-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 41203429
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 41202477
N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939001
4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939423
2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide
CID 5066685
N-(7-chloro-4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7590268
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 4626475
2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540673

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 41203282) is N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is CCOCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is MBBJAPSBEBDIDB-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4S/c1-2-26-8-7-21-16-11(4-3-10(18)15(16)19)27-17(21)20-12(23)9-22-13(24)5-6-14(22)25/h3-4H,2,5-9H2,1H3/b20-17-.
What are the key properties of N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 430.31 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 41203282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).