N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C19H19N3O3S3 — CID 51445696

IUPACN-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESC=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C19H19N3O3S3/c1-4-11-22-18(23)16(13-14-7-9-15(10-8-14)21(2)3)27-19(22)20-28(24,25)17-6-5-12-26-17/h4-10,12-13H,1,11H2,2-3H3/b16-13-,20-19?
InChIKeyICTQDTQFDZXABY-YDPVLUQWSA-N
MW433.58 g/mol
LogP3.66
Rot. Bonds6

About N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 51445696) has the molecular formula C19H19N3O3S3 and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
PubChem CID51445696
Molecular FormulaC19H19N3O3S3
Molecular Weight433.58 g/mol
Exact Mass433.06
IUPAC NameN-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESC=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C19H19N3O3S3/c1-4-11-22-18(23)16(13-14-7-9-15(10-8-14)21(2)3)27-19(22)20-28(24,25)17-6-5-12-26-17/h4-10,12-13H,1,11H2,2-3H3/b16-13-,20-19?
InChIKeyICTQDTQFDZXABY-YDPVLUQWSA-N
XLogP3.66
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(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-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273180
(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
4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4987476
N-[(Z)-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 40598672
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
4-bromo-N-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 5136232
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 1386746
(NE)-N-[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 6294561
N-[[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzamide
CID 5208433
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 3331759
N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4552296

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 51445696) is N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is ICTQDTQFDZXABY-YDPVLUQWSA-N. The full InChI is InChI=1S/C19H19N3O3S3/c1-4-11-22-18(23)16(13-14-7-9-15(10-8-14)21(2)3)27-19(22)20-28(24,25)17-6-5-12-26-17/h4-10,12-13H,1,11H2,2-3H3/b16-13-,20-19?.
What are the key properties of N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 433.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 51445696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).