2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide

C17H23N3O5S2 — CID 143392593

IUPAC2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide
SMILES[H]/N=C(\C(=O)Nc1ncc(COC)s1)c1ccc(S(O)(O)CCCOC)cc1
InChIInChI=1S/C17H23N3O5S2/c1-24-8-3-9-27(22,23)14-6-4-12(5-7-14)15(18)16(21)20-17-19-10-13(26-17)11-25-2/h4-7,10,18,22-23H,3,8-9,11H2,1-2H3,(H,19,20,21)/b18-15-
InChIKeyJZFBUANFTDZMFE-SDXDJHTJSA-N
MW413.52 g/mol
LogP3.44
Rot. Bonds10

About 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide

2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 143392593) has the molecular formula C17H23N3O5S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID143392593
Molecular FormulaC17H23N3O5S2
Molecular Weight413.52 g/mol
Exact Mass413.11
IUPAC Name2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide
SMILES[H]/N=C(\C(=O)Nc1ncc(COC)s1)c1ccc(S(O)(O)CCCOC)cc1
InChIInChI=1S/C17H23N3O5S2/c1-24-8-3-9-27(22,23)14-6-4-12(5-7-14)15(18)16(21)20-17-19-10-13(26-17)11-25-2/h4-7,10,18,22-23H,3,8-9,11H2,1-2H3,(H,19,20,21)/b18-15-
InChIKeyJZFBUANFTDZMFE-SDXDJHTJSA-N
XLogP3.44
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
CID 76630845
1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-3-methylurea
CID 130645718
2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 123739387
(2E)-2-(4-cyclopropylsulfonylphenyl)-2-(3-hydroxypropoxyimino)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide;molecular hydrogen
CID 172965442
3-fluoro-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 136545116
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91422716
[5-(3-methoxypropoxymethyl)-1,3-thiazol-2-yl]hydrazine
CID 79763909
2-(4-cyclopropylsulfonylphenyl)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(1-pyrimidin-2-ylethoxyimino)acetamide
CID 76630183
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide
CID 76630526
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
CID 76631383
2-(4-cyclopropylsulfonylphenyl)-2-[(2R)-2-(methoxymethoxy)propoxy]imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide
CID 90906287
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(methoxymethyl)benzamide
CID 42353300

Frequently Asked Questions

What is the IUPAC name of 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide (CID 143392593) is 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide is [H]/N=C(\C(=O)Nc1ncc(COC)s1)c1ccc(S(O)(O)CCCOC)cc1.
What is the InChIKey of 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is JZFBUANFTDZMFE-SDXDJHTJSA-N. The full InChI is InChI=1S/C17H23N3O5S2/c1-24-8-3-9-27(22,23)14-6-4-12(5-7-14)15(18)16(21)20-17-19-10-13(26-17)11-25-2/h4-7,10,18,22-23H,3,8-9,11H2,1-2H3,(H,19,20,21)/b18-15-.
What are the key properties of 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide?
2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[dihydroxy(3-methoxypropyl)-λ4-sulfanyl]phenyl]-2-imino-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 143392593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).