N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C16H21N3O3S3 — CID 7273285

IUPACN-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESCN(C)/C=C1/SC(=NS(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O
InChIInChI=1S/C16H21N3O3S3/c1-18(2)11-13-15(20)19(12-7-4-3-5-8-12)16(24-13)17-25(21,22)14-9-6-10-23-14/h6,9-12H,3-5,7-8H2,1-2H3/b13-11+,17-16?
InChIKeyBVRGSDBANJJEIB-GMJMYNDESA-N
MW399.56 g/mol
LogP3.10
Rot. Bonds4

About N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 7273285) has the molecular formula C16H21N3O3S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
PubChem CID7273285
Molecular FormulaC16H21N3O3S3
Molecular Weight399.56 g/mol
Exact Mass399.07
IUPAC NameN-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
SMILESCN(C)/C=C1/SC(=NS(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O
InChIInChI=1S/C16H21N3O3S3/c1-18(2)11-13-15(20)19(12-7-4-3-5-8-12)16(24-13)17-25(21,22)14-9-6-10-23-14/h6,9-12H,3-5,7-8H2,1-2H3/b13-11+,17-16?
InChIKeyBVRGSDBANJJEIB-GMJMYNDESA-N
XLogP3.10
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[(5R)-3-cyclohexyl-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 51575167
N-[(5R)-3-cyclohexyl-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 2443118
N-[(5Z)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273180
N-[(5Z)-3-ethyl-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273187
N-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 51445696
(NZ)-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 18398171
3-cyclohexyl-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 3946456
N-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 7273188
N-[5-(dimethylaminomethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3350855
3-cyclohexyl-2-cyclohexylimino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3672696
(5E)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290095
(5Z)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6253250

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 7273285) is N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is CN(C)/C=C1/SC(=NS(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O.
What is the InChIKey of N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is BVRGSDBANJJEIB-GMJMYNDESA-N. The full InChI is InChI=1S/C16H21N3O3S3/c1-18(2)11-13-15(20)19(12-7-4-3-5-8-12)16(24-13)17-25(21,22)14-9-6-10-23-14/h6,9-12H,3-5,7-8H2,1-2H3/b13-11+,17-16?.
What are the key properties of N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?
N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 399.56 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-3-cyclohexyl-5-(dimethylaminomethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 7273285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).