2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide

C18H17N3O3S2 — CID 173056579

IUPAC2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESCC(O)Cc1cc(-c2ccc(C=C3NC(=S)NC3=O)s2)ccc1C(N)=O
InChIInChI=1S/C18H17N3O3S2/c1-9(22)6-11-7-10(2-4-13(11)16(19)23)15-5-3-12(26-15)8-14-17(24)21-18(25)20-14/h2-5,7-9,22H,6H2,1H3,(H2,19,23)(H2,20,21,24,25)
InChIKeyHQUPHRWRTBHXDR-UHFFFAOYSA-N
MW387.49 g/mol
LogP1.78
Rot. Bonds5

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

2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (PubChem CID 173056579) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
PubChem CID173056579
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide
SMILESCC(O)Cc1cc(-c2ccc(C=C3NC(=S)NC3=O)s2)ccc1C(N)=O
InChIInChI=1S/C18H17N3O3S2/c1-9(22)6-11-7-10(2-4-13(11)16(19)23)15-5-3-12(26-15)8-14-17(24)21-18(25)20-14/h2-5,7-9,22H,6H2,1H3,(H2,19,23)(H2,20,21,24,25)
InChIKeyHQUPHRWRTBHXDR-UHFFFAOYSA-N
XLogP1.78
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The IUPAC name of 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide (CID 173056579) is 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The canonical SMILES for 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is CC(O)Cc1cc(-c2ccc(C=C3NC(=S)NC3=O)s2)ccc1C(N)=O.
What is the InChIKey of 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
The InChIKey is HQUPHRWRTBHXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-9(22)6-11-7-10(2-4-13(11)16(19)23)15-5-3-12(26-15)8-14-17(24)21-18(25)20-14/h2-5,7-9,22H,6H2,1H3,(H2,19,23)(H2,20,21,24,25).
What are the key properties of 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide?
2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide has a molecular weight of 387.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-4-[5-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 173056579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).