[3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol

C33H28N6O2S2 — CID 159602805

IUPAC[3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol
SMILESNc1cc(CO)ccc1Nc1cccc(-c2nccs2)c1.OCc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1
InChIInChI=1S/C17H13N3OS.C16H15N3OS/c21-10-12-4-5-16-15(8-12)19-11-20(16)14-3-1-2-13(9-14)17-18-6-7-22-17;17-14-8-11(10-20)4-5-15(14)19-13-3-1-2-12(9-13)16-18-6-7-21-16/h1-9,11,21H,10H2;1-9,19-20H,10,17H2
InChIKeyMLRUOWPXXKZOSH-UHFFFAOYSA-N
MW604.76 g/mol
LogP7.27
Rot. Bonds7

About [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol

[3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol (PubChem CID 159602805) has the molecular formula C33H28N6O2S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol
PubChem CID159602805
Molecular FormulaC33H28N6O2S2
Molecular Weight604.76 g/mol
Exact Mass604.17
IUPAC Name[3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol
SMILESNc1cc(CO)ccc1Nc1cccc(-c2nccs2)c1.OCc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1
InChIInChI=1S/C17H13N3OS.C16H15N3OS/c21-10-12-4-5-16-15(8-12)19-11-20(16)14-3-1-2-13(9-14)17-18-6-7-22-17;17-14-8-11(10-20)4-5-15(14)19-13-3-1-2-12(9-13)16-18-6-7-21-16/h1-9,11,21H,10H2;1-9,19-20H,10,17H2
InChIKeyMLRUOWPXXKZOSH-UHFFFAOYSA-N
XLogP7.27
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol?
The IUPAC name of [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol (CID 159602805) is [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol.
What is the SMILES notation for [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol?
The canonical SMILES for [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol is Nc1cc(CO)ccc1Nc1cccc(-c2nccs2)c1.OCc1ccc2c(c1)ncn2-c1cccc(-c2nccs2)c1.
What is the InChIKey of [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol?
The InChIKey is MLRUOWPXXKZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS.C16H15N3OS/c21-10-12-4-5-16-15(8-12)19-11-20(16)14-3-1-2-13(9-14)17-18-6-7-22-17;17-14-8-11(10-20)4-5-15(14)19-13-3-1-2-12(9-13)16-18-6-7-21-16/h1-9,11,21H,10H2;1-9,19-20H,10,17H2.
What are the key properties of [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol?
[3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol has a molecular weight of 604.76 g/mol, XLogP of 7.27, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[3-(1,3-thiazol-2-yl)anilino]phenyl]methanol;[1-[3-(1,3-thiazol-2-yl)phenyl]benzimidazol-5-yl]methanol is sourced from PubChem (CID 159602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).