(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H16ClN3O2S2 — CID 78801450

IUPAC(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cccc(-c2nc(/C=C3/NC(=S)N(Cc4ccccc4Cl)C3=O)cs2)c1
InChIInChI=1S/C21H16ClN3O2S2/c1-27-16-7-4-6-13(9-16)19-23-15(12-29-19)10-18-20(26)25(21(28)24-18)11-14-5-2-3-8-17(14)22/h2-10,12H,11H2,1H3,(H,24,28)/b18-10+
InChIKeyNSKCASFVRBMZQY-VCHYOVAHSA-N
MW441.97 g/mol
LogP4.73
Rot. Bonds5

About (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 78801450) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID78801450
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC Name(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1cccc(-c2nc(/C=C3/NC(=S)N(Cc4ccccc4Cl)C3=O)cs2)c1
InChIInChI=1S/C21H16ClN3O2S2/c1-27-16-7-4-6-13(9-16)19-23-15(12-29-19)10-18-20(26)25(21(28)24-18)11-14-5-2-3-8-17(14)22/h2-10,12H,11H2,1H3,(H,24,28)/b18-10+
InChIKeyNSKCASFVRBMZQY-VCHYOVAHSA-N
XLogP4.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17452490
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylideneimidazolidin-4-one
CID 24510409
(5E)-3-[(2-chlorophenyl)methyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 17475471
2-[(4E)-4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 39967011
2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 2117534
(5E)-3-(furan-2-ylmethyl)-2-sulfanylidene-5-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylidene]imidazolidin-4-one
CID 47077501
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510392
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46633353
1-[(2-chlorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594265
(5E)-3-[(2-chlorophenyl)methyl]-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 50855636
N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 76862577

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 78801450) is (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1cccc(-c2nc(/C=C3/NC(=S)N(Cc4ccccc4Cl)C3=O)cs2)c1.
What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NSKCASFVRBMZQY-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-27-16-7-4-6-13(9-16)19-23-15(12-29-19)10-18-20(26)25(21(28)24-18)11-14-5-2-3-8-17(14)22/h2-10,12H,11H2,1H3,(H,24,28)/b18-10+.
What are the key properties of (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 441.97 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2-chlorophenyl)methyl]-5-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 78801450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).