cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid

C15H16N2O4S — CID 120677689

IUPACcis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C1CSc2ccc(C(=O)N[C@H]3CC[C@@H](C(=O)O)C3)cc2N1
InChIInChI=1S/C15H16N2O4S/c18-13-7-22-12-4-2-8(6-11(12)17-13)14(19)16-10-3-1-9(5-10)15(20)21/h2,4,6,9-10H,1,3,5,7H2,(H,16,19)(H,17,18)(H,20,21)/t9-,10+/m1/s1
InChIKeyHYTTZDDISVYXIQ-ZJUUUORDSA-N
MW320.37 g/mol
LogP1.71
Rot. Bonds3

About cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120677689) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120677689
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Namecis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C1CSc2ccc(C(=O)N[C@H]3CC[C@@H](C(=O)O)C3)cc2N1
InChIInChI=1S/C15H16N2O4S/c18-13-7-22-12-4-2-8(6-11(12)17-13)14(19)16-10-3-1-9(5-10)15(20)21/h2,4,6,9-10H,1,3,5,7H2,(H,16,19)(H,17,18)(H,20,21)/t9-,10+/m1/s1
InChIKeyHYTTZDDISVYXIQ-ZJUUUORDSA-N
XLogP1.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

N-[2-(hydroxymethyl)cyclopentyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 103751180
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 24674034
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
6-benzoyl-4H-1,4-benzothiazin-3-one
CID 11958353
N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119619160
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46656428
3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120549167
cis-(1R,3S)-3-[(3-carbamoylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320083
N-(cyclohexylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712276
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449165
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
cis-(1R,3S)-3-[(3-hydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320931

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 120677689) is cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid is O=C1CSc2ccc(C(=O)N[C@H]3CC[C@@H](C(=O)O)C3)cc2N1.
What is the InChIKey of cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is HYTTZDDISVYXIQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-13-7-22-12-4-2-8(6-11(12)17-13)14(19)16-10-3-1-9(5-10)15(20)21/h2,4,6,9-10H,1,3,5,7H2,(H,16,19)(H,17,18)(H,20,21)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).