5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C16H12ClFN2O3S3 — CID 3446495

IUPAC5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESCCN1C(=O)C(=Cc2ccccc2F)SC1=NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H12ClFN2O3S3/c1-2-20-15(21)12(9-10-5-3-4-6-11(10)18)24-16(20)19-26(22,23)14-8-7-13(17)25-14/h3-9H,2H2,1H3
InChIKeyKOICAACUIYCERI-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.22
Rot. Bonds4

About 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 3446495) has the molecular formula C16H12ClFN2O3S3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
PubChem CID3446495
Molecular FormulaC16H12ClFN2O3S3
Molecular Weight430.94 g/mol
Exact Mass429.97
IUPAC Name5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESCCN1C(=O)C(=Cc2ccccc2F)SC1=NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H12ClFN2O3S3/c1-2-20-15(21)12(9-10-5-3-4-6-11(10)18)24-16(20)19-26(22,23)14-8-7-13(17)25-14/h3-9H,2H2,1H3
InChIKeyKOICAACUIYCERI-UHFFFAOYSA-N
XLogP4.22
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NE)-5-chloro-N-[(5Z)-3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 18811403
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 1236598
(NZ)-N-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6520720
N-[5-[(2-fluorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4653048
N-[(5Z)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273180
5-chloro-N-[5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 3527620
4-bromo-N-[3-ethyl-5-[(2-fluoro-3-iodophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3955249
N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273188
5-chloro-N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 98157193
N-[(5Z)-5-[(4-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 42228239
4-chloro-N-[5-[(2,4-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3462971
N-[(5Z)-3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273187

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 3446495) is 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is CCN1C(=O)C(=Cc2ccccc2F)SC1=NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is KOICAACUIYCERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O3S3/c1-2-20-15(21)12(9-10-5-3-4-6-11(10)18)24-16(20)19-26(22,23)14-8-7-13(17)25-14/h3-9H,2H2,1H3.
What are the key properties of 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 430.94 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-ethyl-5-[(2-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 3446495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).