N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

C16H14N4O2S — CID 135483112

IUPACN-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C2\NC(=O)C(=Cc3ccc[nH]3)S2)cc1
InChIInChI=1S/C16H14N4O2S/c1-10(21)18-11-4-6-12(7-5-11)19-16-20-15(22)14(23-16)9-13-3-2-8-17-13/h2-9,17H,1H3,(H,18,21)(H,19,20,22)
InChIKeyONZCRWXHWAQOBZ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.86
Rot. Bonds3

About N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide

N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (PubChem CID 135483112) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
PubChem CID135483112
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC NameN-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C2\NC(=O)C(=Cc3ccc[nH]3)S2)cc1
InChIInChI=1S/C16H14N4O2S/c1-10(21)18-11-4-6-12(7-5-11)19-16-20-15(22)14(23-16)9-13-3-2-8-17-13/h2-9,17H,1H3,(H,18,21)(H,19,20,22)
InChIKeyONZCRWXHWAQOBZ-UHFFFAOYSA-N
XLogP2.86
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483146
(5E)-2-(4-butylphenyl)imino-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135440894
N-[4-[[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483244
N-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483195
N-[4-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 135536220
N-[4-[[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483006
N-[4-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135507829
N-[4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
CID 137021408
N-[4-[(E)-(2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]acetamide
CID 136857974
(5Z)-2-(4-anilinophenyl)imino-5-benzylidene-1,3-thiazolidin-4-one
CID 137165844
(5Z)-2-[4-(prop-1-en-2-ylamino)phenyl]imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135844636
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide (CID 135483112) is N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is CC(=O)Nc1ccc(/N=C2\NC(=O)C(=Cc3ccc[nH]3)S2)cc1.
What is the InChIKey of N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
The InChIKey is ONZCRWXHWAQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-10(21)18-11-4-6-12(7-5-11)19-16-20-15(22)14(23-16)9-13-3-2-8-17-13/h2-9,17H,1H3,(H,18,21)(H,19,20,22).
What are the key properties of N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide?
N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide has a molecular weight of 326.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide is sourced from PubChem (CID 135483112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).