4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid

C16H18N2O4S — CID 166295834

IUPAC4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)NCC3(C(=O)O)CCOCC3)c2s1
InChIInChI=1S/C16H18N2O4S/c1-10-18-12-4-2-3-11(13(12)23-10)14(19)17-9-16(15(20)21)5-7-22-8-6-16/h2-4H,5-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyFSUFSIRSKCJKSH-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.22
Rot. Bonds4

About 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 166295834) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID166295834
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)NCC3(C(=O)O)CCOCC3)c2s1
InChIInChI=1S/C16H18N2O4S/c1-10-18-12-4-2-3-11(13(12)23-10)14(19)17-9-16(15(20)21)5-7-22-8-6-16/h2-4H,5-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyFSUFSIRSKCJKSH-UHFFFAOYSA-N
XLogP2.22
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542666
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542368
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120543387
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543413
4-[[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542790
4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541919

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 166295834) is 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid is Cc1nc2cccc(C(=O)NCC3(C(=O)O)CCOCC3)c2s1.
What is the InChIKey of 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is FSUFSIRSKCJKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10-18-12-4-2-3-11(13(12)23-10)14(19)17-9-16(15(20)21)5-7-22-8-6-16/h2-4H,5-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-1,3-benzothiazole-7-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 166295834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).