2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid

C16H20N2O4S — CID 118760152

IUPAC2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)CC(C(=O)O)C2
InChIInChI=1S/C16H20N2O4S/c19-12-8-10(15(21)22)7-11-14(12)23-16(17-11)18-13(20)6-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,21,22)(H,17,18,20)
InChIKeyHEBKEOPPCVHFBQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.88
Rot. Bonds4

About 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid

2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid (PubChem CID 118760152) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
PubChem CID118760152
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
SMILESO=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)CC(C(=O)O)C2
InChIInChI=1S/C16H20N2O4S/c19-12-8-10(15(21)22)7-11-14(12)23-16(17-11)18-13(20)6-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,21,22)(H,17,18,20)
InChIKeyHEBKEOPPCVHFBQ-UHFFFAOYSA-N
XLogP2.88
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid with MolForge

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Related Compounds

(5R)-2-(3-cyclohexylpropanoylamino)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125157477
N-cyclopentyl-7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 118757381
(5R)-7-oxo-2-(3-phenoxypropanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125176155
2-[(2-cyclohexylacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 59681868
N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 26399084
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
(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-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
2-cycloheptyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)acetamide
CID 114458264
2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45229362
(5R)-2-(cyclobutanecarbonylamino)-N-(2-methylsulfanylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 26317905
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid (CID 118760152) is 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid is O=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)CC(C(=O)O)C2.
What is the InChIKey of 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is HEBKEOPPCVHFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-12-8-10(15(21)22)7-11-14(12)23-16(17-11)18-13(20)6-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,21,22)(H,17,18,20).
What are the key properties of 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid?
2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 118760152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).