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

C16H14N4O6S2 — CID 164610663

IUPAC(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H14N4O6S2/c1-24-9-4-8(5-10(25-2)13(9)26-3)6-11-14(21)19(15(17)27-11)16-18-7-12(28-16)20(22)23/h4-7,17H,1-3H3/b11-6-,17-15-
InChIKeyWKAVYUMGPLYYGP-XQCYLAQVSA-N
MW422.44 g/mol
LogP3.13
Rot. Bonds6

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

(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 164610663) has the molecular formula C16H14N4O6S2 and a molecular weight of 422.44 g/mol. Its IUPAC name is (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID164610663
Molecular FormulaC16H14N4O6S2
Molecular Weight422.44 g/mol
Exact Mass422.04
IUPAC Name(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H14N4O6S2/c1-24-9-4-8(5-10(25-2)13(9)26-3)6-11-14(21)19(15(17)27-11)16-18-7-12(28-16)20(22)23/h4-7,17H,1-3H3/b11-6-,17-15-
InChIKeyWKAVYUMGPLYYGP-XQCYLAQVSA-N
XLogP3.13
TPSA127.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

(Z)-5-(3,4-dimethoxybenzylidene)-2-imino-3-(thiazol-2-yl)thiazolidin-4-one
CID 1416668
(E)-N-(1,3-thiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2289366
(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 118732652
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-3-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 164621633
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-nitro-1,3-thiazol-2-yl)prop-2-enamide
CID 5350721
2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 2146087
N-(1,3-thiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 797958
5-[(3,4-Dimethoxyphenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 1416667
2-{4-oxo-2-thioxo-5-[(3,4,5-trimethoxyphenyl)methylene](1,3-thiazolidin-3-yl)}-N-(1,3-thiazol-2-yl)acetamide
CID 1560858
2-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 1560859
3-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 1831850
(Z)-3-(4-oxo-2-thioxo-5-(3,4,5-trimethoxybenzylidene)thiazolidin-3-yl)-N-(thiazol-2-yl)propanamide
CID 1831852

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 164610663) is (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N1c1ncc([N+](=O)[O-])s1.
What is the InChIKey of (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WKAVYUMGPLYYGP-XQCYLAQVSA-N. The full InChI is InChI=1S/C16H14N4O6S2/c1-24-9-4-8(5-10(25-2)13(9)26-3)6-11-14(21)19(15(17)27-11)16-18-7-12(28-16)20(22)23/h4-7,17H,1-3H3/b11-6-,17-15-.
What are the key properties of (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 422.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-3-(5-nitro-1,3-thiazol-2-yl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 164610663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).