N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

C18H13ClN2O2S2 — CID 6207253

IUPACN-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCN1C(=O)/C(=C\c2ccc(C(=O)Nc3ccccc3Cl)cc2)SC1=S
InChIInChI=1S/C18H13ClN2O2S2/c1-21-17(23)15(25-18(21)24)10-11-6-8-12(9-7-11)16(22)20-14-5-3-2-4-13(14)19/h2-10H,1H3,(H,20,22)/b15-10+
InChIKeyVQTZUOQZUMMTIC-XNTDXEJSSA-N
MW388.90 g/mol
LogP4.42
Rot. Bonds3

About N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 6207253) has the molecular formula C18H13ClN2O2S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID6207253
Molecular FormulaC18H13ClN2O2S2
Molecular Weight388.90 g/mol
Exact Mass388.01
IUPAC NameN-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCN1C(=O)/C(=C\c2ccc(C(=O)Nc3ccccc3Cl)cc2)SC1=S
InChIInChI=1S/C18H13ClN2O2S2/c1-21-17(23)15(25-18(21)24)10-11-6-8-12(9-7-11)16(22)20-14-5-3-2-4-13(14)19/h2-10H,1H3,(H,20,22)/b15-10+
InChIKeyVQTZUOQZUMMTIC-XNTDXEJSSA-N
XLogP4.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.42
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

N-(2,4-dichlorophenyl)-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762860
N-(3-chloro-4-fluorophenyl)-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6532036
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
N-(2-chlorophenyl)-4-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 1343996
(2R)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-2-phenylacetic acid
CID 7657258
2-hydroxy-5-[[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
CID 6532043
(2S)-2-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 40851371
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
4-[[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]butanoic acid
CID 6388385
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
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 6207253) is N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is CN1C(=O)/C(=C\c2ccc(C(=O)Nc3ccccc3Cl)cc2)SC1=S.
What is the InChIKey of N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is VQTZUOQZUMMTIC-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13ClN2O2S2/c1-21-17(23)15(25-18(21)24)10-11-6-8-12(9-7-11)16(22)20-14-5-3-2-4-13(14)19/h2-10H,1H3,(H,20,22)/b15-10+.
What are the key properties of N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 388.90 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 6207253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).