N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

C18H17N3O4S2 — CID 53261777

IUPACN-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCC(O)CO)cc2)s1
InChIInChI=1S/C18H17N3O4S2/c22-9-12(23)8-19-16(24)11-3-1-10(2-4-11)15-6-5-13(27-15)7-14-17(25)21-18(26)20-14/h1-7,12,22-23H,8-9H2,(H,19,24)(H2,20,21,25,26)/b14-7+
InChIKeyZRGZTQYMBGILLZ-VGOFMYFVSA-N
MW403.49 g/mol
LogP0.84
Rot. Bonds6

About N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (PubChem CID 53261777) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
PubChem CID53261777
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCC(O)CO)cc2)s1
InChIInChI=1S/C18H17N3O4S2/c22-9-12(23)8-19-16(24)11-3-1-10(2-4-11)15-6-5-13(27-15)7-14-17(25)21-18(26)20-14/h1-7,12,22-23H,8-9H2,(H,19,24)(H2,20,21,25,26)/b14-7+
InChIKeyZRGZTQYMBGILLZ-VGOFMYFVSA-N
XLogP0.84
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53259662
2-(2-Hydroxyethyl)-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53262156
N-methyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261775
N,N-dimethyl-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261776
N-(2-hydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261778
N-(3-morpholin-4-ylpropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261833
N-(3-hydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261834
N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261897
2-(2,3-dihydroxypropyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 72793166
N-(2-morpholin-4-ylethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261835
(5E)-5-[[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 72793094
sodium 2-(2-hydroxyethyl)-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-3-id-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 76324710

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (CID 53261777) is N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCC(O)CO)cc2)s1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The InChIKey is ZRGZTQYMBGILLZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c22-9-12(23)8-19-16(24)11-3-1-10(2-4-11)15-6-5-13(27-15)7-14-17(25)21-18(26)20-14/h1-7,12,22-23H,8-9H2,(H,19,24)(H2,20,21,25,26)/b14-7+.
What are the key properties of N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide has a molecular weight of 403.49 g/mol, XLogP of 0.84, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 53261777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).