(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C19H18N2O2S — CID 1265471

IUPAC(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/c2cn([C@H](C)CC)c3ccccc23)C1=O
InChIInChI=1S/C19H18N2O2S/c1-4-10-20-18(22)17(24-19(20)23)11-14-12-21(13(3)5-2)16-9-7-6-8-15(14)16/h1,6-9,11-13H,5,10H2,2-3H3/b17-11+/t13-/m1/s1
InChIKeyIQMUFKSVNORRFO-VVBXCHJUSA-N
MW338.43 g/mol
LogP4.28
Rot. Bonds4

About (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 1265471) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID1265471
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C/c2cn([C@H](C)CC)c3ccccc23)C1=O
InChIInChI=1S/C19H18N2O2S/c1-4-10-20-18(22)17(24-19(20)23)11-14-12-21(13(3)5-2)16-9-7-6-8-15(14)16/h1,6-9,11-13H,5,10H2,2-3H3/b17-11+/t13-/m1/s1
InChIKeyIQMUFKSVNORRFO-VVBXCHJUSA-N
XLogP4.28
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[(2R)-butan-2-yl]-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126020675
(5Z)-3-prop-2-ynyl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1311554
2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 126148231
(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126200428
2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6086663
(5Z)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126375170
(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217123
2-[(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126248908
(5Z)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126138385
(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2289286
(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126245095
3-propan-2-yl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3440154

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 1265471) is (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/c2cn([C@H](C)CC)c3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is IQMUFKSVNORRFO-VVBXCHJUSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-4-10-20-18(22)17(24-19(20)23)11-14-12-21(13(3)5-2)16-9-7-6-8-15(14)16/h1,6-9,11-13H,5,10H2,2-3H3/b17-11+/t13-/m1/s1.
What are the key properties of (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 338.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1265471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).