4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C24H16N4O3S3 — CID 177374803

IUPAC4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc5ccccc5c4)s3)cc2)S1
InChIInChI=1S/C24H16N4O3S3/c29-20(17-9-5-14(6-10-17)12-19-21(30)26-23(31)33-19)25-22-27-28-24(34-22)32-13-15-7-8-16-3-1-2-4-18(16)11-15/h1-12H,13H2,(H,25,27,29)(H,26,30,31)/b19-12-
InChIKeyCSOSUNNQFOOXRO-UNOMPAQXSA-N
MW504.62 g/mol
LogP5.56
Rot. Bonds6

About 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 177374803) has the molecular formula C24H16N4O3S3 and a molecular weight of 504.62 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID177374803
Molecular FormulaC24H16N4O3S3
Molecular Weight504.62 g/mol
Exact Mass504.04
IUPAC Name4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc5ccccc5c4)s3)cc2)S1
InChIInChI=1S/C24H16N4O3S3/c29-20(17-9-5-14(6-10-17)12-19-21(30)26-23(31)33-19)25-22-27-28-24(34-22)32-13-15-7-8-16-3-1-2-4-18(16)11-15/h1-12H,13H2,(H,25,27,29)(H,26,30,31)/b19-12-
InChIKeyCSOSUNNQFOOXRO-UNOMPAQXSA-N
XLogP5.56
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 177374803) is 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc5ccccc5c4)s3)cc2)S1.
What is the InChIKey of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is CSOSUNNQFOOXRO-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H16N4O3S3/c29-20(17-9-5-14(6-10-17)12-19-21(30)26-23(31)33-19)25-22-27-28-24(34-22)32-13-15-7-8-16-3-1-2-4-18(16)11-15/h1-12H,13H2,(H,25,27,29)(H,26,30,31)/b19-12-.
What are the key properties of 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 504.62 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[5-(naphthalen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 177374803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).