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

C17H13NOS3 — CID 9252281

IUPAC(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)s2)SC1=S
InChIInChI=1S/C17H13NOS3/c1-2-10-18-16(19)15(22-17(18)20)11-13-8-9-14(21-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11+
InChIKeyPMZRSGKJCOHBMD-RVDMUPIBSA-N
MW343.50 g/mol
LogP4.80
Rot. Bonds4

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

(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 9252281) has the molecular formula C17H13NOS3 and a molecular weight of 343.50 g/mol. Its IUPAC name is (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID9252281
Molecular FormulaC17H13NOS3
Molecular Weight343.50 g/mol
Exact Mass343.02
IUPAC Name(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)s2)SC1=S
InChIInChI=1S/C17H13NOS3/c1-2-10-18-16(19)15(22-17(18)20)11-13-8-9-14(21-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11+
InChIKeyPMZRSGKJCOHBMD-RVDMUPIBSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.80
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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Related Compounds

[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid
CID 166640374
2-[5-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 78416911
(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7032791
5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2913987
3-prop-2-enyl-5-prop-2-enylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57127546
(5Z)-3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2293566
3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 1325776
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498484
2-[5-[[5-[5-[4-(N-[4-[5-[5-[[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 72556011
3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
CID 51322160
(5Z)-3-decyl-5-[[5-[5-[(Z)-(3-decyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140958644
5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891120

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 9252281) is (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)s2)SC1=S.
What is the InChIKey of (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PMZRSGKJCOHBMD-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H13NOS3/c1-2-10-18-16(19)15(22-17(18)20)11-13-8-9-14(21-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11+.
What are the key properties of (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 9252281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).