(5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid

C27H19NO3S5 — CID 159961102

IUPAC(5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)Cc1cc(-c2ccccc2)cs1.O=C1NC(=S)S/C1=C\c1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H9NOS3.C13H10O2S2/c16-13-12(19-14(17)15-13)7-11-6-10(8-18-11)9-4-2-1-3-5-9;14-13(15)12(16)7-11-6-10(8-17-11)9-4-2-1-3-5-9/h1-8H,(H,15,16,17);1-6,8H,7H2,(H,14,15)/b12-7-;
InChIKeyODINEWXXKMMNTB-OZLKFZLXSA-N
MW565.79 g/mol
LogP7.32
Rot. Bonds6

About (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid

(5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid (PubChem CID 159961102) has the molecular formula C27H19NO3S5 and a molecular weight of 565.79 g/mol. Its IUPAC name is (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid
PubChem CID159961102
Molecular FormulaC27H19NO3S5
Molecular Weight565.79 g/mol
Exact Mass565.00
IUPAC Name(5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid
SMILESO=C(O)C(=S)Cc1cc(-c2ccccc2)cs1.O=C1NC(=S)S/C1=C\c1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H9NOS3.C13H10O2S2/c16-13-12(19-14(17)15-13)7-11-6-10(8-18-11)9-4-2-1-3-5-9;14-13(15)12(16)7-11-6-10(8-17-11)9-4-2-1-3-5-9/h1-8H,(H,15,16,17);1-6,8H,7H2,(H,14,15)/b12-7-;
InChIKeyODINEWXXKMMNTB-OZLKFZLXSA-N
XLogP7.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.79
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid?
The IUPAC name of (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid (CID 159961102) is (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid.
What is the SMILES notation for (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid?
The canonical SMILES for (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid is O=C(O)C(=S)Cc1cc(-c2ccccc2)cs1.O=C1NC(=S)S/C1=C\c1cc(-c2ccccc2)cs1.
What is the InChIKey of (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid?
The InChIKey is ODINEWXXKMMNTB-OZLKFZLXSA-N. The full InChI is InChI=1S/C14H9NOS3.C13H10O2S2/c16-13-12(19-14(17)15-13)7-11-6-10(8-18-11)9-4-2-1-3-5-9;14-13(15)12(16)7-11-6-10(8-17-11)9-4-2-1-3-5-9/h1-8H,(H,15,16,17);1-6,8H,7H2,(H,14,15)/b12-7-;.
What are the key properties of (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid?
(5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid has a molecular weight of 565.79 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;3-(4-phenylthiophen-2-yl)-2-sulfanylidenepropanoic acid is sourced from PubChem (CID 159961102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).