N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide

C21H17Cl2N3O4S — CID 40886532

IUPACN-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C21H17Cl2N3O4S/c1-30-9-8-25-19-15(23)10-13(22)11-16(19)31-21(25)24-20(29)12-2-4-14(5-3-12)26-17(27)6-7-18(26)28/h2-5,10-11H,6-9H2,1H3/b24-21-
InChIKeyYUBOGDHMYPJKLU-FLFQWRMESA-N
MW478.36 g/mol
LogP4.05
Rot. Bonds5

About N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 40886532) has the molecular formula C21H17Cl2N3O4S and a molecular weight of 478.36 g/mol. Its IUPAC name is N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID40886532
Molecular FormulaC21H17Cl2N3O4S
Molecular Weight478.36 g/mol
Exact Mass477.03
IUPAC NameN-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C21H17Cl2N3O4S/c1-30-9-8-25-19-15(23)10-13(22)11-16(19)31-21(25)24-20(29)12-2-4-14(5-3-12)26-17(27)6-7-18(26)28/h2-5,10-11H,6-9H2,1H3/b24-21-
InChIKeyYUBOGDHMYPJKLU-FLFQWRMESA-N
XLogP4.05
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide
CID 41202017
2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938634
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide
CID 40886330
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40886375
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 40886403
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3663511
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43938813
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 7153062
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202306
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3552836
3-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886638
3,5-dichloro-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939049

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 40886532) is N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide is COCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(Cl)cc(Cl)c21.
What is the InChIKey of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is YUBOGDHMYPJKLU-FLFQWRMESA-N. The full InChI is InChI=1S/C21H17Cl2N3O4S/c1-30-9-8-25-19-15(23)10-13(22)11-16(19)31-21(25)24-20(29)12-2-4-14(5-3-12)26-17(27)6-7-18(26)28/h2-5,10-11H,6-9H2,1H3/b24-21-.
What are the key properties of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 478.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 40886532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).