3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid

C12H13ClN2O3S — CID 82917929

IUPAC3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NC(=O)C2CSCCN2)c1
InChIInChI=1S/C12H13ClN2O3S/c13-8-3-7(12(17)18)4-9(5-8)15-11(16)10-6-19-2-1-14-10/h3-5,10,14H,1-2,6H2,(H,15,16)(H,17,18)
InChIKeyYNBZUQYVRRJYTL-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.68
Rot. Bonds3

About 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid

3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid (PubChem CID 82917929) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid
PubChem CID82917929
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NC(=O)C2CSCCN2)c1
InChIInChI=1S/C12H13ClN2O3S/c13-8-3-7(12(17)18)4-9(5-8)15-11(16)10-6-19-2-1-14-10/h3-5,10,14H,1-2,6H2,(H,15,16)(H,17,18)
InChIKeyYNBZUQYVRRJYTL-UHFFFAOYSA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914413
N-(3,5-dimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82906449
N-(3,4-difluorophenyl)thiomorpholine-3-carboxamide
CID 82906459
4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid
CID 107813472
N-(4-phenylphenyl)thiomorpholine-3-carboxamide
CID 82896691
N-(3,4,5-trimethoxyphenyl)thiomorpholine-3-carboxamide
CID 82906249
N-[4-(carbamoylamino)phenyl]thiomorpholine-3-carboxamide
CID 82909460
3-chloro-5-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83192367
N-(3-methylphenyl)thiomorpholine-3-carboxamide
CID 82906077
N-(3-bromo-5-chloro-2-methoxyphenyl)thiomorpholine-3-carboxamide
CID 82906740
N-(3-chloro-4-nitrophenyl)thiomorpholine-3-carboxamide
CID 82916003
methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate
CID 82906504

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid?
The IUPAC name of 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid (CID 82917929) is 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid is O=C(O)c1cc(Cl)cc(NC(=O)C2CSCCN2)c1.
What is the InChIKey of 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid?
The InChIKey is YNBZUQYVRRJYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-8-3-7(12(17)18)4-9(5-8)15-11(16)10-6-19-2-1-14-10/h3-5,10,14H,1-2,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid?
3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid has a molecular weight of 300.77 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid is sourced from PubChem (CID 82917929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).