N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C19H13N3O4S2 — CID 46947464

IUPACN-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H13N3O4S2/c23-16(21-18-20-13-3-1-2-4-14(13)27-18)10-26-12-7-5-11(6-8-12)9-15-17(24)22-19(25)28-15/h1-9H,10H2,(H,20,21,23)(H,22,24,25)/b15-9-
InChIKeyZLHFZMQAMFDDFO-DHDCSXOGSA-N
MW411.46 g/mol
LogP3.64
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 46947464) has the molecular formula C19H13N3O4S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID46947464
Molecular FormulaC19H13N3O4S2
Molecular Weight411.46 g/mol
Exact Mass411.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C19H13N3O4S2/c23-16(21-18-20-13-3-1-2-4-14(13)27-18)10-26-12-7-5-11(6-8-12)9-15-17(24)22-19(25)28-15/h1-9H,10H2,(H,20,21,23)(H,22,24,25)/b15-9-
InChIKeyZLHFZMQAMFDDFO-DHDCSXOGSA-N
XLogP3.64
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 46947464) is N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is ZLHFZMQAMFDDFO-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H13N3O4S2/c23-16(21-18-20-13-3-1-2-4-14(13)27-18)10-26-12-7-5-11(6-8-12)9-15-17(24)22-19(25)28-15/h1-9H,10H2,(H,20,21,23)(H,22,24,25)/b15-9-.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 411.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 46947464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).