N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C19H13ClN4O3S2 — CID 4893917

IUPACN-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccccc2Cl)SC1=S
InChIInChI=1S/C19H13ClN4O3S2/c1-10(17(25)21-13-7-4-8-14-16(13)23-27-22-14)24-18(26)15(29-19(24)28)9-11-5-2-3-6-12(11)20/h2-10H,1H3,(H,21,25)
InChIKeyCPGCRKXKARRTJY-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.10
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4893917) has the molecular formula C19H13ClN4O3S2 and a molecular weight of 444.93 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID4893917
Molecular FormulaC19H13ClN4O3S2
Molecular Weight444.93 g/mol
Exact Mass444.01
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccccc2Cl)SC1=S
InChIInChI=1S/C19H13ClN4O3S2/c1-10(17(25)21-13-7-4-8-14-16(13)23-27-22-14)24-18(26)15(29-19(24)28)9-11-5-2-3-6-12(11)20/h2-10H,1H3,(H,21,25)
InChIKeyCPGCRKXKARRTJY-UHFFFAOYSA-N
XLogP4.10
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.10
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

N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4901335
N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide
CID 4893669
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
2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16631458
2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 16631299
(2S)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 51834073
N-(4-chlorophenyl)-2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631392
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 16631290
N-(2,1,3-benzoxadiazol-4-yl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4974042
N-(4-chlorophenyl)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631404
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179
N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4900548

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4893917) is N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CC(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccccc2Cl)SC1=S.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is CPGCRKXKARRTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3S2/c1-10(17(25)21-13-7-4-8-14-16(13)23-27-22-14)24-18(26)15(29-19(24)28)9-11-5-2-3-6-12(11)20/h2-10H,1H3,(H,21,25).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 444.93 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4893917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).