3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile

C18H15N3OS2 — CID 30234196

IUPAC3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile
SMILESC=CCN1C(=O)/C(=C\c2cn(CCC#N)c3ccccc23)SC1=S
InChIInChI=1S/C18H15N3OS2/c1-2-9-21-17(22)16(24-18(21)23)11-13-12-20(10-5-8-19)15-7-4-3-6-14(13)15/h2-4,6-7,11-12H,1,5,9-10H2/b16-11+
InChIKeyMKKSGVWRZAGURQ-LFIBNONCSA-N
MW353.47 g/mol
LogP3.94
Rot. Bonds5

About 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile

3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile (PubChem CID 30234196) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile
PubChem CID30234196
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile
SMILESC=CCN1C(=O)/C(=C\c2cn(CCC#N)c3ccccc23)SC1=S
InChIInChI=1S/C18H15N3OS2/c1-2-9-21-17(22)16(24-18(21)23)11-13-12-20(10-5-8-19)15-7-4-3-6-14(13)15/h2-4,6-7,11-12H,1,5,9-10H2/b16-11+
InChIKeyMKKSGVWRZAGURQ-LFIBNONCSA-N
XLogP3.94
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873333
5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328991
5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904897
(5E)-5-[(1-methylindol-3-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1301236
3-ethyl-5-[[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2888595
(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7032791
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
(5E)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5497849
(5Z)-5-[(1-propan-2-ylindol-3-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344914
2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57300355
(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile (CID 30234196) is 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile is C=CCN1C(=O)/C(=C\c2cn(CCC#N)c3ccccc23)SC1=S.
What is the InChIKey of 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile?
The InChIKey is MKKSGVWRZAGURQ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-2-9-21-17(22)16(24-18(21)23)11-13-12-20(10-5-8-19)15-7-4-3-6-14(13)15/h2-4,6-7,11-12H,1,5,9-10H2/b16-11+.
What are the key properties of 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile?
3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile has a molecular weight of 353.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 30234196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).