N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C23H23N3O3S3 — CID 3881009

IUPACN-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESC=CCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C23H23N3O3S3/c1-5-14-26-21(27)18(31-22(26)24-32(28,29)20-11-8-15-30-20)12-13-19-23(2,3)16-9-6-7-10-17(16)25(19)4/h5-13,15H,1,14H2,2-4H3
InChIKeyDOBVSGTUIWFCFD-UHFFFAOYSA-N
MW485.66 g/mol
LogP4.75
Rot. Bonds5

About N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 3881009) has the molecular formula C23H23N3O3S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
PubChem CID3881009
Molecular FormulaC23H23N3O3S3
Molecular Weight485.66 g/mol
Exact Mass485.09
IUPAC NameN-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESC=CCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C23H23N3O3S3/c1-5-14-26-21(27)18(31-22(26)24-32(28,29)20-11-8-15-30-20)12-13-19-23(2,3)16-9-6-7-10-17(16)25(19)4/h5-13,15H,1,14H2,2-4H3
InChIKeyDOBVSGTUIWFCFD-UHFFFAOYSA-N
XLogP4.75
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 6086952
4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4026084
4-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157087
4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567113
(NZ)-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 18398171
N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 51445696
2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
CID 7912414
N-[(5Z)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273180
N-[(5S)-5-methyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273269
(NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 6299383
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
N-(5-ethyl-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)thiophene-2-sulfonamide
CID 4535450

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 3881009) is N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is C=CCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is DOBVSGTUIWFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S3/c1-5-14-26-21(27)18(31-22(26)24-32(28,29)20-11-8-15-30-20)12-13-19-23(2,3)16-9-6-7-10-17(16)25(19)4/h5-13,15H,1,14H2,2-4H3.
What are the key properties of N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 485.66 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 3881009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).