4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide

C20H17FN2O5S2 — CID 4655316

IUPAC4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(C=C2SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H17FN2O5S2/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)23(20(29)30-16)22-18(24)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,22,24)
InChIKeyHFENCWQXBHYUMM-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.40
Rot. Bonds6

About 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide

4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide (PubChem CID 4655316) has the molecular formula C20H17FN2O5S2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
PubChem CID4655316
Molecular FormulaC20H17FN2O5S2
Molecular Weight448.50 g/mol
Exact Mass448.06
IUPAC Name4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(C=C2SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C20H17FN2O5S2/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)23(20(29)30-16)22-18(24)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,22,24)
InChIKeyHFENCWQXBHYUMM-UHFFFAOYSA-N
XLogP3.40
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.40
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-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1388508
2-[4-[(E)-[3-[(4-fluorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420924
2-methyl-N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 2038414
4-fluoro-N-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1393104
4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126337921
[4-[(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 73462872
N-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 126362903
N-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126181489
N-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybenzamide
CID 1417617
N-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1420026
N-[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3574480
N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 3538311

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide (CID 4655316) is 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide is COc1cc(C=C2SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is HFENCWQXBHYUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5S2/c1-26-14-8-11(9-15(27-2)17(14)28-3)10-16-19(25)23(20(29)30-16)22-18(24)12-4-6-13(21)7-5-12/h4-10H,1-3H3,(H,22,24).
What are the key properties of 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide?
4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 448.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 4655316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).