4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide

C18H15F2N3O3S3 — CID 2316992

IUPAC4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1nccs1
InChIInChI=1S/C18H15F2N3O3S3/c19-16(20)26-12-5-2-1-4-11(12)10-13-15(25)23(18(27)29-13)8-3-6-14(24)22-17-21-7-9-28-17/h1-2,4-5,7,9-10,16H,3,6,8H2,(H,21,22,24)/b13-10-
InChIKeyLWSDGKRAECTPCB-RAXLEYEMSA-N
MW455.53 g/mol
LogP4.36
Rot. Bonds8

About 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide

4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 2316992) has the molecular formula C18H15F2N3O3S3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID2316992
Molecular FormulaC18H15F2N3O3S3
Molecular Weight455.53 g/mol
Exact Mass455.02
IUPAC Name4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1nccs1
InChIInChI=1S/C18H15F2N3O3S3/c19-16(20)26-12-5-2-1-4-11(12)10-13-15(25)23(18(27)29-13)8-3-6-14(24)22-17-21-7-9-28-17/h1-2,4-5,7,9-10,16H,3,6,8H2,(H,21,22,24)/b13-10-
InChIKeyLWSDGKRAECTPCB-RAXLEYEMSA-N
XLogP4.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 16630604
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 1346778
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 2850897
N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4179695
3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 1345259
6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 6203272
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 6204334
2-[4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]terephthalic acid
CID 43863653
6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 16631224
4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 16630599
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 2913191
3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 7157799

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide (CID 2316992) is 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide is O=C(CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1nccs1.
What is the InChIKey of 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is LWSDGKRAECTPCB-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H15F2N3O3S3/c19-16(20)26-12-5-2-1-4-11(12)10-13-15(25)23(18(27)29-13)8-3-6-14(24)22-17-21-7-9-28-17/h1-2,4-5,7,9-10,16H,3,6,8H2,(H,21,22,24)/b13-10-.
What are the key properties of 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?
4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 455.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 2316992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).