2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C18H13ClN2O4S2 — CID 1205307

IUPAC2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O
InChIInChI=1S/C18H13ClN2O4S2/c1-25-14-8-10(6-7-13(14)22)9-15-17(24)21(18(26)27-15)20-16(23)11-4-2-3-5-12(11)19/h2-9,22H,1H3,(H,20,23)/b15-9-
InChIKeyZUFSEPBTEKSEOZ-DHDCSXOGSA-N
MW420.90 g/mol
LogP3.60
Rot. Bonds4

About 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 1205307) has the molecular formula C18H13ClN2O4S2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID1205307
Molecular FormulaC18H13ClN2O4S2
Molecular Weight420.90 g/mol
Exact Mass420.00
IUPAC Name2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O
InChIInChI=1S/C18H13ClN2O4S2/c1-25-14-8-10(6-7-13(14)22)9-15-17(24)21(18(26)27-15)20-16(23)11-4-2-3-5-12(11)19/h2-9,22H,1H3,(H,20,23)/b15-9-
InChIKeyZUFSEPBTEKSEOZ-DHDCSXOGSA-N
XLogP3.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 1205307) is 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1O.
What is the InChIKey of 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is ZUFSEPBTEKSEOZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13ClN2O4S2/c1-25-14-8-10(6-7-13(14)22)9-15-17(24)21(18(26)27-15)20-16(23)11-4-2-3-5-12(11)19/h2-9,22H,1H3,(H,20,23)/b15-9-.
What are the key properties of 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 420.90 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 1205307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).