N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C19H12ClN3O2S3 — CID 1349174

IUPACN-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1nc2ccccc2s1
InChIInChI=1S/C19H12ClN3O2S3/c20-12-6-2-1-5-11(12)9-15-17(25)23(19(26)28-15)10-16(24)22-18-21-13-7-3-4-8-14(13)27-18/h1-9H,10H2,(H,21,22,24)/b15-9+
InChIKeyIHFSOWOVASNCNU-OQLLNIDSSA-N
MW445.98 g/mol
LogP4.79
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 1349174) has the molecular formula C19H12ClN3O2S3 and a molecular weight of 445.98 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID1349174
Molecular FormulaC19H12ClN3O2S3
Molecular Weight445.98 g/mol
Exact Mass444.98
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1nc2ccccc2s1
InChIInChI=1S/C19H12ClN3O2S3/c20-12-6-2-1-5-11(12)9-15-17(25)23(19(26)28-15)10-16(24)22-18-21-13-7-3-4-8-14(13)27-18/h1-9H,10H2,(H,21,22,24)/b15-9+
InChIKeyIHFSOWOVASNCNU-OQLLNIDSSA-N
XLogP4.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
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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Related Compounds

2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 18854197
N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 2893837
N-(1,3-benzothiazol-2-yl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2913393
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 18854157
N-(2,1,3-benzoxadiazol-4-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 56730821
N-(1,3-benzothiazol-2-yl)-4-[5-[[2-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4179695
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 18854163
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1348847
3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 1345259
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1373063
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 1346778
N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 39932472

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 1349174) is N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is IHFSOWOVASNCNU-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H12ClN3O2S3/c20-12-6-2-1-5-11(12)9-15-17(25)23(19(26)28-15)10-16(24)22-18-21-13-7-3-4-8-14(13)27-18/h1-9H,10H2,(H,21,22,24)/b15-9+.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 445.98 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 1349174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).