(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12F2N2O5S2 — CID 126361721

IUPAC(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OC(F)F
InChIInChI=1S/C18H12F2N2O5S2/c1-26-14-7-10(5-6-13(14)27-17(19)20)8-15-16(23)21(18(28)29-15)11-3-2-4-12(9-11)22(24)25/h2-9,17H,1H3/b15-8+
InChIKeyGIJDPKDHDJCZOY-OVCLIPMQSA-N
MW438.43 g/mol
LogP4.61
Rot. Bonds6

About (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126361721) has the molecular formula C18H12F2N2O5S2 and a molecular weight of 438.43 g/mol. Its IUPAC name is (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126361721
Molecular FormulaC18H12F2N2O5S2
Molecular Weight438.43 g/mol
Exact Mass438.02
IUPAC Name(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OC(F)F
InChIInChI=1S/C18H12F2N2O5S2/c1-26-14-7-10(5-6-13(14)27-17(19)20)8-15-16(23)21(18(28)29-15)11-3-2-4-12(9-11)22(24)25/h2-9,17H,1H3/b15-8+
InChIKeyGIJDPKDHDJCZOY-OVCLIPMQSA-N
XLogP4.61
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871769
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719607
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358244
(5Z)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650572
(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339374
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351048
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336879
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1416350
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345299
5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132407
2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126217222
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870360

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126361721) is (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OC(F)F.
What is the InChIKey of (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GIJDPKDHDJCZOY-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H12F2N2O5S2/c1-26-14-7-10(5-6-13(14)27-17(19)20)8-15-16(23)21(18(28)29-15)11-3-2-4-12(9-11)22(24)25/h2-9,17H,1H3/b15-8+.
What are the key properties of (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126361721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).