N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C17H11N3O4S2 — CID 162673506

IUPACN-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H11N3O4S2/c21-14(19-16-18-11-5-1-2-6-12(11)25-16)9-20-15(22)13(26-17(20)23)8-10-4-3-7-24-10/h1-8H,9H2,(H,18,19,21)/b13-8+
InChIKeyNWXKGGNFDDOYOU-MDWZMJQESA-N
MW385.43 g/mol
LogP3.56
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 162673506) has the molecular formula C17H11N3O4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID162673506
Molecular FormulaC17H11N3O4S2
Molecular Weight385.43 g/mol
Exact Mass385.02
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H11N3O4S2/c21-14(19-16-18-11-5-1-2-6-12(11)25-16)9-20-15(22)13(26-17(20)23)8-10-4-3-7-24-10/h1-8H,9H2,(H,18,19,21)/b13-8+
InChIKeyNWXKGGNFDDOYOU-MDWZMJQESA-N
XLogP3.56
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 162673506) is N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccco2)C1=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NWXKGGNFDDOYOU-MDWZMJQESA-N. The full InChI is InChI=1S/C17H11N3O4S2/c21-14(19-16-18-11-5-1-2-6-12(11)25-16)9-20-15(22)13(26-17(20)23)8-10-4-3-7-24-10/h1-8H,9H2,(H,18,19,21)/b13-8+.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 385.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 162673506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).