2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid

C13H14ClNO4S — CID 106500352

IUPAC2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C13H14ClNO4S/c14-11-2-1-9(16)6-10(11)13(19)15-3-4-20-7-8(15)5-12(17)18/h1-2,6,8,16H,3-5,7H2,(H,17,18)
InChIKeyNBCBWJDJZZQNIS-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.08
Rot. Bonds3

About 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 106500352) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID106500352
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C13H14ClNO4S/c14-11-2-1-9(16)6-10(11)13(19)15-3-4-20-7-8(15)5-12(17)18/h1-2,6,8,16H,3-5,7H2,(H,17,18)
InChIKeyNBCBWJDJZZQNIS-UHFFFAOYSA-N
XLogP2.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
2-[(3S)-4-(2,5-dimethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 97318583
2-[4-(4-amino-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107794602
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444450
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
2-[4-(6-chloro-2-cyclopropylquinoline-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520741

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid (CID 106500352) is 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cc(O)ccc1Cl.
What is the InChIKey of 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is NBCBWJDJZZQNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c14-11-2-1-9(16)6-10(11)13(19)15-3-4-20-7-8(15)5-12(17)18/h1-2,6,8,16H,3-5,7H2,(H,17,18).
What are the key properties of 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 315.78 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 106500352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).