3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide

C14H11ClN2O3S — CID 60804564

IUPAC3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(C#CCCO)s1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H11ClN2O3S/c15-11-7-9(4-5-12(11)19)13(20)17-14-16-8-10(21-14)3-1-2-6-18/h4-5,7-8,18-19H,2,6H2,(H,16,17,20)
InChIKeyZSODAFMDGVAKFL-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.49
Rot. Bonds3

About 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide

3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 60804564) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
PubChem CID60804564
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1ncc(C#CCCO)s1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H11ClN2O3S/c15-11-7-9(4-5-12(11)19)13(20)17-14-16-8-10(21-14)3-1-2-6-18/h4-5,7-8,18-19H,2,6H2,(H,16,17,20)
InChIKeyZSODAFMDGVAKFL-UHFFFAOYSA-N
XLogP2.49
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.49
H-Bond Donors ≤ 53
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-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide (CID 60804564) is 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1ncc(C#CCCO)s1)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is ZSODAFMDGVAKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-11-7-9(4-5-12(11)19)13(20)17-14-16-8-10(21-14)3-1-2-6-18/h4-5,7-8,18-19H,2,6H2,(H,16,17,20).
What are the key properties of 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide?
3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 322.77 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 60804564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).