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

C17H15N3O3S2 — CID 53261897

IUPACN-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCO)cc2)s1
InChIInChI=1S/C17H15N3O3S2/c21-8-7-18-15(22)11-3-1-10(2-4-11)14-6-5-12(25-14)9-13-16(23)20-17(24)19-13/h1-6,9,21H,7-8H2,(H,18,22)(H2,19,20,23,24)/b13-9+
InChIKeyUZDDTDCASKDCIY-UKTHLTGXSA-N
MW373.46 g/mol
LogP1.48
Rot. Bonds5

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

N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (PubChem CID 53261897) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
PubChem CID53261897
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC NameN-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCO)cc2)s1
InChIInChI=1S/C17H15N3O3S2/c21-8-7-18-15(22)11-3-1-10(2-4-11)14-6-5-12(25-14)9-13-16(23)20-17(24)19-13/h1-6,9,21H,7-8H2,(H,18,22)(H2,19,20,23,24)/b13-9+
InChIKeyUZDDTDCASKDCIY-UKTHLTGXSA-N
XLogP1.48
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
7-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 53259663
3-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259669
2-Methyl-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53261968
2-ethyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53261969
2-acetyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53262031
2-(2-Hydroxyethyl)-5-{5-[(e)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-thienyl}-1-isoindolinone
CID 53262156
4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53259668
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-(2,3-dihydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261777
N-(2-hydroxypropyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
CID 53261778

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (CID 53261897) is N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-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)NCCO)cc2)s1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The InChIKey is UZDDTDCASKDCIY-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c21-8-7-18-15(22)11-3-1-10(2-4-11)14-6-5-12(25-14)9-13-16(23)20-17(24)19-13/h1-6,9,21H,7-8H2,(H,18,22)(H2,19,20,23,24)/b13-9+.
What are the key properties of N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide has a molecular weight of 373.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 53261897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).