3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol

C17H12ClN3OS — CID 46196524

IUPAC3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(Nc2nc(-c3ccncc3Cl)cs2)c1
InChIInChI=1S/C17H12ClN3OS/c18-15-10-19-7-6-14(15)16-11-23-17(21-16)20-13-5-1-3-12(9-13)4-2-8-22/h1,3,5-7,9-11,22H,8H2,(H,20,21)
InChIKeyKYCZQYUJQPUTNV-UHFFFAOYSA-N
MW341.82 g/mol
LogP3.95
Rot. Bonds3

About 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol

3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol (PubChem CID 46196524) has the molecular formula C17H12ClN3OS and a molecular weight of 341.82 g/mol. Its IUPAC name is 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol
PubChem CID46196524
Molecular FormulaC17H12ClN3OS
Molecular Weight341.82 g/mol
Exact Mass341.04
IUPAC Name3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(Nc2nc(-c3ccncc3Cl)cs2)c1
InChIInChI=1S/C17H12ClN3OS/c18-15-10-19-7-6-14(15)16-11-23-17(21-16)20-13-5-1-3-12(9-13)4-2-8-22/h1,3,5-7,9-11,22H,8H2,(H,20,21)
InChIKeyKYCZQYUJQPUTNV-UHFFFAOYSA-N
XLogP3.95
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol (CID 46196524) is 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol is OCC#Cc1cccc(Nc2nc(-c3ccncc3Cl)cs2)c1.
What is the InChIKey of 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol?
The InChIKey is KYCZQYUJQPUTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3OS/c18-15-10-19-7-6-14(15)16-11-23-17(21-16)20-13-5-1-3-12(9-13)4-2-8-22/h1,3,5-7,9-11,22H,8H2,(H,20,21).
What are the key properties of 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol?
3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol has a molecular weight of 341.82 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(3-chloro-4-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 46196524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).