(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C20H14N4O4S2 — CID 118732652

IUPAC(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C20H14N4O4S2/c21-19-23(20-22-11-17(30-20)24(26)27)18(25)16(29-19)10-13-6-8-15(9-7-13)28-12-14-4-2-1-3-5-14/h1-11,21H,12H2/b16-10-,21-19-
InChIKeyZDUHFJLSCRRMGI-STCVOBJUSA-N
MW438.49 g/mol
LogP4.69
Rot. Bonds6

About (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 118732652) has the molecular formula C20H14N4O4S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID118732652
Molecular FormulaC20H14N4O4S2
Molecular Weight438.49 g/mol
Exact Mass438.05
IUPAC Name(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C20H14N4O4S2/c21-19-23(20-22-11-17(30-20)24(26)27)18(25)16(29-19)10-13-6-8-15(9-7-13)28-12-14-4-2-1-3-5-14/h1-11,21H,12H2/b16-10-,21-19-
InChIKeyZDUHFJLSCRRMGI-STCVOBJUSA-N
XLogP4.69
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

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Related Compounds

(5Z)-2-imino-5-[(4-nitrofuran-2-yl)methylidene]-3-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 164609649
(5Z)-2-imino-3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16633218
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
CID 2004199
(5E)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6380485
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 118327097
2-[2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 75062328
(5E)-5-[(4-chlorophenyl)methylidene]-2-imino-3-phenyl-1,3-thiazolidin-4-one
CID 6342893
3-butyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2928050
3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910408
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 92948054
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-imino-3-phenyl-1,3-thiazolidin-4-one
CID 16633155
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4149786

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 118732652) is (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ncc([N+](=O)[O-])s1.
What is the InChIKey of (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZDUHFJLSCRRMGI-STCVOBJUSA-N. The full InChI is InChI=1S/C20H14N4O4S2/c21-19-23(20-22-11-17(30-20)24(26)27)18(25)16(29-19)10-13-6-8-15(9-7-13)28-12-14-4-2-1-3-5-14/h1-11,21H,12H2/b16-10-,21-19-.
What are the key properties of (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 438.49 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118732652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).