(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C11H8BrNOS3 — CID 2183262

IUPAC(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(Br)s2)SC1=S
InChIInChI=1S/C11H8BrNOS3/c1-2-5-13-10(14)8(17-11(13)15)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2/b8-6-
InChIKeyOZAYBCXXQRMQJC-VURMDHGXSA-N
MW346.30 g/mol
LogP3.90
Rot. Bonds3

About (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2183262) has the molecular formula C11H8BrNOS3 and a molecular weight of 346.30 g/mol. Its IUPAC name is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2183262
Molecular FormulaC11H8BrNOS3
Molecular Weight346.30 g/mol
Exact Mass344.90
IUPAC Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(Br)s2)SC1=S
InChIInChI=1S/C11H8BrNOS3/c1-2-5-13-10(14)8(17-11(13)15)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2/b8-6-
InChIKeyOZAYBCXXQRMQJC-VURMDHGXSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2183262) is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(Br)s2)SC1=S.
What is the InChIKey of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OZAYBCXXQRMQJC-VURMDHGXSA-N. The full InChI is InChI=1S/C11H8BrNOS3/c1-2-5-13-10(14)8(17-11(13)15)6-7-3-4-9(12)16-7/h2-4,6H,1,5H2/b8-6-.
What are the key properties of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 346.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2183262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).