(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid

C17H22N2O4S — CID 125157477

IUPAC(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(CCC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)O)C2
InChIInChI=1S/C17H22N2O4S/c20-13-9-11(16(22)23)8-12-15(13)24-17(18-12)19-14(21)7-6-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,22,23)(H,18,19,21)/t11-/m1/s1
InChIKeySDILBIGNOAZGPI-LLVKDONJSA-N
MW350.44 g/mol
LogP3.27
Rot. Bonds5

About (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid

(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid (PubChem CID 125157477) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
PubChem CID125157477
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(CCC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)O)C2
InChIInChI=1S/C17H22N2O4S/c20-13-9-11(16(22)23)8-12-15(13)24-17(18-12)19-14(21)7-6-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,22,23)(H,18,19,21)/t11-/m1/s1
InChIKeySDILBIGNOAZGPI-LLVKDONJSA-N
XLogP3.27
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid with MolForge

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Related Compounds

2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 118760152
(5R)-2-(3-cyclohexylpropanoylamino)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42274064
(5R)-7-oxo-2-(3-phenoxypropanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125176155
3-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 3626009
N-cyclopentyl-7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 118757381
3-cyclohexyl-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide
CID 90543548
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
3-cyclopentyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 52569880
2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45229362
N-(4-acetyl-1,3-thiazol-2-yl)-3-cyclohexylpropanamide
CID 24634046
(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 26317905

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid (CID 125157477) is (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid is O=C(CCC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)O)C2.
What is the InChIKey of (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is SDILBIGNOAZGPI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-13-9-11(16(22)23)8-12-15(13)24-17(18-12)19-14(21)7-6-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,22,23)(H,18,19,21)/t11-/m1/s1.
What are the key properties of (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 125157477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).