N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

C18H12ClFN2O2S2 — CID 6532036

IUPACN-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)SC1=S
InChIInChI=1S/C18H12ClFN2O2S2/c1-22-17(24)15(26-18(22)25)8-10-2-4-11(5-3-10)16(23)21-12-6-7-14(20)13(19)9-12/h2-9H,1H3,(H,21,23)/b15-8-
InChIKeyRUNIREODMSZWIL-NVNXTCNLSA-N
MW406.89 g/mol
LogP4.56
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 6532036) has the molecular formula C18H12ClFN2O2S2 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID6532036
Molecular FormulaC18H12ClFN2O2S2
Molecular Weight406.89 g/mol
Exact Mass406.00
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)SC1=S
InChIInChI=1S/C18H12ClFN2O2S2/c1-22-17(24)15(26-18(22)25)8-10-2-4-11(5-3-10)16(23)21-12-6-7-14(20)13(19)9-12/h2-9H,1H3,(H,21,23)/b15-8-
InChIKeyRUNIREODMSZWIL-NVNXTCNLSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
CID 6532043
N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6207253
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 162395752
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 2856742
4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 7193019
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 4762909
4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 17027475
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
CID 7657258
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471004
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4762802
N-[4-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-iodobenzamide
CID 2312247
4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 6532036) is N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)SC1=S.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is RUNIREODMSZWIL-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H12ClFN2O2S2/c1-22-17(24)15(26-18(22)25)8-10-2-4-11(5-3-10)16(23)21-12-6-7-14(20)13(19)9-12/h2-9H,1H3,(H,21,23)/b15-8-.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 406.89 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 6532036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).