6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid

C22H28N3O3S+ — CID 144887607

IUPAC6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2sc(N(C(=O)C3CCC3)c3ccc(C(=O)O)c[nH+]3)nc21
InChIInChI=1S/C22H27N3O3S/c1-21(2)10-11-22(3,4)17-16(21)24-20(29-17)25(18(26)13-6-5-7-13)15-9-8-14(12-23-15)19(27)28/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,27,28)/p+1
InChIKeyZSIOGNWSEJDYIE-UHFFFAOYSA-O
MW414.55 g/mol
LogP4.47
Rot. Bonds4

About 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid

6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid (PubChem CID 144887607) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid
PubChem CID144887607
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2sc(N(C(=O)C3CCC3)c3ccc(C(=O)O)c[nH+]3)nc21
InChIInChI=1S/C22H27N3O3S/c1-21(2)10-11-22(3,4)17-16(21)24-20(29-17)25(18(26)13-6-5-7-13)15-9-8-14(12-23-15)19(27)28/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,27,28)/p+1
InChIKeyZSIOGNWSEJDYIE-UHFFFAOYSA-O
XLogP4.47
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoic acid
CID 118243725
5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
CID 118238636
4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 123247240
sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate
CID 122686176
1-[6-[2-methylpropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-pyridinyl]ethanone
CID 146385143
N-cyclohepta-1,6-dien-1-yl-4,4,7,7-tetramethyl-N-(4-prop-1-en-2-ylphenyl)-5,6-dihydro-1,3-benzothiazol-2-amine
CID 146385117
1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone
CID 122686453
N-benzyl-4,4,7,7-tetramethyl-N-(5-prop-1-en-2-yl-2-pyridinyl)-5,6-dihydro-1,3-benzothiazol-2-amine
CID 146385101
4-(9-methylbicyclo[3.3.1]nonane-9-carbonyl)benzoic acid
CID 86227533
4-[2-(5,5,8,8-tetramethyl-6,7-dihydro-1,2,4-benzotriazin-3-yl)ethynyl]benzoic acid
CID 178096883
6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
CID 118238611
6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid
CID 164763898

Frequently Asked Questions

What is the IUPAC name of 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid (CID 144887607) is 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid is CC1(C)CCC(C)(C)c2sc(N(C(=O)C3CCC3)c3ccc(C(=O)O)c[nH+]3)nc21.
What is the InChIKey of 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid?
The InChIKey is ZSIOGNWSEJDYIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-21(2)10-11-22(3,4)17-16(21)24-20(29-17)25(18(26)13-6-5-7-13)15-9-8-14(12-23-15)19(27)28/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,27,28)/p+1.
What are the key properties of 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid?
6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 144887607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).