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

C19H13ClN4O3S2 — CID 6237286

IUPACN-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)Nc1cccc2nonc12
InChIInChI=1S/C19H13ClN4O3S2/c20-12-4-1-3-11(9-12)10-15-18(26)24(19(28)29-15)8-7-16(25)21-13-5-2-6-14-17(13)23-27-22-14/h1-6,9-10H,7-8H2,(H,21,25)/b15-10-
InChIKeyDHOFMBOZCNBJBN-GDNBJRDFSA-N
MW444.93 g/mol
LogP4.11
Rot. Bonds5

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

N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6237286) 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)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID6237286
Molecular FormulaC19H13ClN4O3S2
Molecular Weight444.93 g/mol
Exact Mass444.01
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)Nc1cccc2nonc12
InChIInChI=1S/C19H13ClN4O3S2/c20-12-4-1-3-11(9-12)10-15-18(26)24(19(28)29-15)8-7-16(25)21-13-5-2-6-14-17(13)23-27-22-14/h1-6,9-10H,7-8H2,(H,21,25)/b15-10-
InChIKeyDHOFMBOZCNBJBN-GDNBJRDFSA-N
XLogP4.11
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.11
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)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6222291
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-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6227086
N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4897890
N-(2,1,3-benzoxadiazol-4-yl)-6-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4870331
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
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 4755735
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 6201151
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyphenyl)propanamide
CID 2049106
2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 4895115
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-bromophenyl)propanamide
CID 3095988
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 6201148

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6237286) is N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-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)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)Nc1cccc2nonc12.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is DHOFMBOZCNBJBN-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H13ClN4O3S2/c20-12-4-1-3-11(9-12)10-15-18(26)24(19(28)29-15)8-7-16(25)21-13-5-2-6-14-17(13)23-27-22-14/h1-6,9-10H,7-8H2,(H,21,25)/b15-10-.
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 444.93 g/mol, XLogP of 4.11, 5 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)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6237286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).