(5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C21H16FN3O2S2 — CID 98652781

IUPAC(5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nc(COc2ccc(/C=C3/NC(=S)N(c4ccccc4F)C3=O)cc2)cs1
InChIInChI=1S/C21H16FN3O2S2/c1-13-23-15(12-29-13)11-27-16-8-6-14(7-9-16)10-18-20(26)25(21(28)24-18)19-5-3-2-4-17(19)22/h2-10,12H,11H2,1H3,(H,24,28)/b18-10+
InChIKeyZABGAEMXFCXOHK-VCHYOVAHSA-N
MW425.51 g/mol
LogP4.43
Rot. Bonds5

About (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 98652781) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID98652781
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name(5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nc(COc2ccc(/C=C3/NC(=S)N(c4ccccc4F)C3=O)cc2)cs1
InChIInChI=1S/C21H16FN3O2S2/c1-13-23-15(12-29-13)11-27-16-8-6-14(7-9-16)10-18-20(26)25(21(28)24-18)19-5-3-2-4-17(19)22/h2-10,12H,11H2,1H3,(H,24,28)/b18-10+
InChIKeyZABGAEMXFCXOHK-VCHYOVAHSA-N
XLogP4.43
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.43
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

(5Z)-3-(2-fluorophenyl)-5-(naphthalen-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98671229
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46498539
(5E)-3-(3-ethylphenyl)-2-sulfanylidene-5-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]imidazolidin-4-one
CID 46534735
(5Z)-3-(2-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 27718634
2-[(5Z)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24505486
(5E)-3-(2-ethoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546569
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546667
2-[4-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1385940
(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511
(5E)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 37466953
(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510528

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 98652781) is (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1nc(COc2ccc(/C=C3/NC(=S)N(c4ccccc4F)C3=O)cc2)cs1.
What is the InChIKey of (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZABGAEMXFCXOHK-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c1-13-23-15(12-29-13)11-27-16-8-6-14(7-9-16)10-18-20(26)25(21(28)24-18)19-5-3-2-4-17(19)22/h2-10,12H,11H2,1H3,(H,24,28)/b18-10+.
What are the key properties of (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 425.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-fluorophenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 98652781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).