2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid

C13H13N3O4S — CID 64616645

IUPAC2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid
SMILESCc1nc2cc(N3CC(CC(=O)O)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H13N3O4S/c1-7-14-9-3-10(11(16(19)20)4-12(9)21-7)15-5-8(6-15)2-13(17)18/h3-4,8H,2,5-6H2,1H3,(H,17,18)
InChIKeyOVKOWZWGDFNLCW-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.42
Rot. Bonds4

About 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid

2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid (PubChem CID 64616645) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid
PubChem CID64616645
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid
SMILESCc1nc2cc(N3CC(CC(=O)O)C3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H13N3O4S/c1-7-14-9-3-10(11(16(19)20)4-12(9)21-7)15-5-8(6-15)2-13(17)18/h3-4,8H,2,5-6H2,1H3,(H,17,18)
InChIKeyOVKOWZWGDFNLCW-UHFFFAOYSA-N
XLogP2.42
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)piperidin-4-amine
CID 43556910
4-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)pyrrolidin-3-amine
CID 103577760
[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol
CID 81209113
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650
[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanamine
CID 114399381
2-methyl-6-nitro-1,3-benzothiazole-5-carboxylic acid
CID 168943168
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
2-[1-(4-methylsulfonyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616845
3-methyl-1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)butan-2-one
CID 63198819
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid (CID 64616645) is 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid is Cc1nc2cc(N3CC(CC(=O)O)C3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid?
The InChIKey is OVKOWZWGDFNLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-14-9-3-10(11(16(19)20)4-12(9)21-7)15-5-8(6-15)2-13(17)18/h3-4,8H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid?
2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid has a molecular weight of 307.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64616645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).