(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17ClN2O5S2 — CID 2277372

IUPAC(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)SC1=S
InChIInChI=1S/C20H17ClN2O5S2/c1-27-9-8-22-19(24)18(30-20(22)29)11-14-4-7-17(16(21)10-14)28-12-13-2-5-15(6-3-13)23(25)26/h2-7,10-11H,8-9,12H2,1H3/b18-11-
InChIKeyQWUQOKDNZNKOCQ-WQRHYEAKSA-N
MW464.95 g/mol
LogP4.67
Rot. Bonds8

About (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2277372) has the molecular formula C20H17ClN2O5S2 and a molecular weight of 464.95 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2277372
Molecular FormulaC20H17ClN2O5S2
Molecular Weight464.95 g/mol
Exact Mass464.03
IUPAC Name(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)SC1=S
InChIInChI=1S/C20H17ClN2O5S2/c1-27-9-8-22-19(24)18(30-20(22)29)11-14-4-7-17(16(21)10-14)28-12-13-2-5-15(6-3-13)23(25)26/h2-7,10-11H,8-9,12H2,1H3/b18-11-
InChIKeyQWUQOKDNZNKOCQ-WQRHYEAKSA-N
XLogP4.67
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.67
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

(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2261410
(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126134527
(5E)-3-ethyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296666
(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126057788
(5E)-3-benzyl-5-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773053
5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 4578489
(5E)-5-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872307
(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6510691
(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126066541
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126145406
(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126251971
3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910621

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2277372) is (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)SC1=S.
What is the InChIKey of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QWUQOKDNZNKOCQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H17ClN2O5S2/c1-27-9-8-22-19(24)18(30-20(22)29)11-14-4-7-17(16(21)10-14)28-12-13-2-5-15(6-3-13)23(25)26/h2-7,10-11H,8-9,12H2,1H3/b18-11-.
What are the key properties of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.95 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2277372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).