N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C20H17N3O3S3 — CID 3969574

IUPACN-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=C2Sc3ccccc3N2C)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O3S3/c1-3-13-23-18(24)17(19-22(2)15-11-7-8-12-16(15)27-19)28-20(23)21-29(25,26)14-9-5-4-6-10-14/h3-12H,1,13H2,2H3
InChIKeyPNIZFLUQPCVNTI-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.90
Rot. Bonds4

About N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 3969574) has the molecular formula C20H17N3O3S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID3969574
Molecular FormulaC20H17N3O3S3
Molecular Weight443.58 g/mol
Exact Mass443.04
IUPAC NameN-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=C2Sc3ccccc3N2C)SC1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17N3O3S3/c1-3-13-23-18(24)17(19-22(2)15-11-7-8-12-16(15)27-19)28-20(23)21-29(25,26)14-9-5-4-6-10-14/h3-12H,1,13H2,2H3
InChIKeyPNIZFLUQPCVNTI-UHFFFAOYSA-N
XLogP3.90
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.90
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

N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 71951886
N-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 41168191
(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 18398183
(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 92953051
(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 142264450
2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1354182
(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
CID 3091214
5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
CID 3823002
4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4736541
(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3093947
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 1236598
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3740386

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 3969574) is N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)C(=C2Sc3ccccc3N2C)SC1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is PNIZFLUQPCVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S3/c1-3-13-23-18(24)17(19-22(2)15-11-7-8-12-16(15)27-19)28-20(23)21-29(25,26)14-9-5-4-6-10-14/h3-12H,1,13H2,2H3.
What are the key properties of N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 443.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 3969574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).