4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide

C17H13N3O3S — CID 86758834

IUPAC4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide
SMILESNc1ccc(C(=O)Nc2cccc(C=C3SC(=O)NC3=O)c2)cc1
InChIInChI=1S/C17H13N3O3S/c18-12-6-4-11(5-7-12)15(21)19-13-3-1-2-10(8-13)9-14-16(22)20-17(23)24-14/h1-9H,18H2,(H,19,21)(H,20,22,23)
InChIKeyJEOACSWNBNIBMD-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.85
Rot. Bonds3

About 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide

4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide (PubChem CID 86758834) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide
PubChem CID86758834
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide
SMILESNc1ccc(C(=O)Nc2cccc(C=C3SC(=O)NC3=O)c2)cc1
InChIInChI=1S/C17H13N3O3S/c18-12-6-4-11(5-7-12)15(21)19-13-3-1-2-10(8-13)9-14-16(22)20-17(23)24-14/h1-9H,18H2,(H,19,21)(H,20,22,23)
InChIKeyJEOACSWNBNIBMD-UHFFFAOYSA-N
XLogP2.85
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
CID 7172486
[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid
CID 87953838
N-(3-aminophenyl)-4-formylbenzamide
CID 57292924
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
4-amino-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 155404523
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
(2Z)-N-(3-bromophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 18809143
(2Z)-N-(3-chlorophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 18809115
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
5-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]-N-(3-hydroxyphenyl)thiophene-2-carboxamide
CID 25211845
4-amino-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 43702822
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide?
The IUPAC name of 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide (CID 86758834) is 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide is Nc1ccc(C(=O)Nc2cccc(C=C3SC(=O)NC3=O)c2)cc1.
What is the InChIKey of 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide?
The InChIKey is JEOACSWNBNIBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c18-12-6-4-11(5-7-12)15(21)19-13-3-1-2-10(8-13)9-14-16(22)20-17(23)24-14/h1-9H,18H2,(H,19,21)(H,20,22,23).
What are the key properties of 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide?
4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide has a molecular weight of 339.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzamide is sourced from PubChem (CID 86758834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).