(4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one

C21H18ClN3O3S — CID 135812406

IUPAC(4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2/NC(c3ccc(OC)c(OC)c3)=CS2)/CC(=O)N/1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O3S/c1-27-17-8-3-12(9-18(17)28-2)16-11-29-21(24-16)15-10-19(26)25(20(15)23)14-6-4-13(22)5-7-14/h3-9,11,23-24H,10H2,1-2H3/b21-15-,23-20-
InChIKeyHKPGBAPGRDNROM-OSDOOVJGSA-N
MW427.91 g/mol
LogP4.62
Rot. Bonds4

About (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one

(4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one (PubChem CID 135812406) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one
PubChem CID135812406
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name(4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1C(=C2/NC(c3ccc(OC)c(OC)c3)=CS2)/CC(=O)N/1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O3S/c1-27-17-8-3-12(9-18(17)28-2)16-11-29-21(24-16)15-10-19(26)25(20(15)23)14-6-4-13(22)5-7-14/h3-9,11,23-24H,10H2,1-2H3/b21-15-,23-20-
InChIKeyHKPGBAPGRDNROM-OSDOOVJGSA-N
XLogP4.62
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-(2-methoxyethyl)pyrrolidin-2-one
CID 135872935
(4Z)-4-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-5-imino-1-naphthalen-1-ylpyrrolidin-2-one
CID 135753632
7-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 4870628
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564903
[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7317627
4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one
CID 135449829
3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597249
1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 112598045
(4aR,8aS)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70004066
1-(3-chloro-4-fluorophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653217
(4-chlorophenyl)-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-4H-pyrazol-1-yl]methanone
CID 71203505
3-chloro-4-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110583733

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one (CID 135812406) is (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one is [H]/N=C1C(=C2/NC(c3ccc(OC)c(OC)c3)=CS2)/CC(=O)N/1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one?
The InChIKey is HKPGBAPGRDNROM-OSDOOVJGSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-27-17-8-3-12(9-18(17)28-2)16-11-29-21(24-16)15-10-19(26)25(20(15)23)14-6-4-13(22)5-7-14/h3-9,11,23-24H,10H2,1-2H3/b21-15-,23-20-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one?
(4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one has a molecular weight of 427.91 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-4-[4-(3,4-dimethoxyphenyl)-3H-1,3-thiazol-2-ylidene]-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135812406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).