N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

C21H18N4O4S3 — CID 19244354

IUPACN-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(-c2nonc2NC(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c1
InChIInChI=1S/C21H18N4O4S3/c1-12-10-13(28-2)5-6-15(12)18-19(24-29-23-18)22-17(26)7-8-25-20(27)16(32-21(25)30)11-14-4-3-9-31-14/h3-6,9-11H,7-8H2,1-2H3,(H,22,24,26)/b16-11-
InChIKeyFAXGJYGIQNDIAY-WJDWOHSUSA-N
MW486.60 g/mol
LogP4.35
Rot. Bonds7

About N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide

N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (PubChem CID 19244354) has the molecular formula C21H18N4O4S3 and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
PubChem CID19244354
Molecular FormulaC21H18N4O4S3
Molecular Weight486.60 g/mol
Exact Mass486.05
IUPAC NameN-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccc(-c2nonc2NC(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c1
InChIInChI=1S/C21H18N4O4S3/c1-12-10-13(28-2)5-6-15(12)18-19(24-29-23-18)22-17(26)7-8-25-20(27)16(32-21(25)30)11-14-4-3-9-31-14/h3-6,9-11H,7-8H2,1-2H3,(H,22,24,26)/b16-11-
InChIKeyFAXGJYGIQNDIAY-WJDWOHSUSA-N
XLogP4.35
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 19244367
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]butanamide
CID 19244370
2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]acetamide
CID 19244853
N-[4-(2,5-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 19244810
N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 4502692
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 2886502
N-(6-methyl-1,3-benzothiazol-2-yl)-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 18854113
(5Z)-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6528250
N-(3-methylphenyl)-4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 3137311
N-[5-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]-1,3,4-thiadiazol-2-yl]-4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 6535477
N-(1,3-benzodioxol-5-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 2886797
2-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
CID 16629983

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide (CID 19244354) is N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is COc1ccc(-c2nonc2NC(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c1.
What is the InChIKey of N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is FAXGJYGIQNDIAY-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H18N4O4S3/c1-12-10-13(28-2)5-6-15(12)18-19(24-29-23-18)22-17(26)7-8-25-20(27)16(32-21(25)30)11-14-4-3-9-31-14/h3-6,9-11H,7-8H2,1-2H3,(H,22,24,26)/b16-11-.
What are the key properties of N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide?
N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 486.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 19244354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).