4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid

C10H13ClN2O3S — CID 80687545

IUPAC4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1(C)COCCN1c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H13ClN2O3S/c1-10(2)5-16-4-3-13(10)9-12-7(11)6(17-9)8(14)15/h3-5H2,1-2H3,(H,14,15)
InChIKeyKDYDIKLTJZRXMF-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.11
Rot. Bonds2

About 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 80687545) has the molecular formula C10H13ClN2O3S and a molecular weight of 276.74 g/mol. Its IUPAC name is 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID80687545
Molecular FormulaC10H13ClN2O3S
Molecular Weight276.74 g/mol
Exact Mass276.03
IUPAC Name4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC1(C)COCCN1c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H13ClN2O3S/c1-10(2)5-16-4-3-13(10)9-12-7(11)6(17-9)8(14)15/h3-5H2,1-2H3,(H,14,15)
InChIKeyKDYDIKLTJZRXMF-UHFFFAOYSA-N
XLogP2.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid (CID 80687545) is 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid is CC1(C)COCCN1c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KDYDIKLTJZRXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S/c1-10(2)5-16-4-3-13(10)9-12-7(11)6(17-9)8(14)15/h3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 276.74 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,3-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80687545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).