3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide

C19H20N4O2S — CID 140532728

IUPAC3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c([C@H](C)CO)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-12(11-24)17-16(18(20)21)19(26-23-17)22-13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-10,12,22,24H,11H2,1H3,(H3,20,21)/t12-/m1/s1
InChIKeyZNHIJKYSFFMTIL-GFCCVEGCSA-N
MW368.46 g/mol
LogP4.06
Rot. Bonds7

About 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide

3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide (PubChem CID 140532728) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
PubChem CID140532728
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c([C@H](C)CO)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H20N4O2S/c1-12(11-24)17-16(18(20)21)19(26-23-17)22-13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-10,12,22,24H,11H2,1H3,(H3,20,21)/t12-/m1/s1
InChIKeyZNHIJKYSFFMTIL-GFCCVEGCSA-N
XLogP4.06
TPSA104.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide (CID 140532728) is 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide is [H]/N=C(\N)c1c([C@H](C)CO)nsc1Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
The InChIKey is ZNHIJKYSFFMTIL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12(11-24)17-16(18(20)21)19(26-23-17)22-13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-10,12,22,24H,11H2,1H3,(H3,20,21)/t12-/m1/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide?
3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide has a molecular weight of 368.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]-5-(4-phenoxyanilino)-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 140532728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).