6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid

C14H18N2O4S3 — CID 70835408

IUPAC6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid
SMILESCSc1nc2cc(S(=O)(=O)NCCCCCC(=O)O)ccc2s1
InChIInChI=1S/C14H18N2O4S3/c1-21-14-16-11-9-10(6-7-12(11)22-14)23(19,20)15-8-4-2-3-5-13(17)18/h6-7,9,15H,2-5,8H2,1H3,(H,17,18)
InChIKeyKZNLDKVOBUQOJL-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.94
Rot. Bonds9

About 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid

6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid (PubChem CID 70835408) has the molecular formula C14H18N2O4S3 and a molecular weight of 374.51 g/mol. Its IUPAC name is 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid
PubChem CID70835408
Molecular FormulaC14H18N2O4S3
Molecular Weight374.51 g/mol
Exact Mass374.04
IUPAC Name6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid
SMILESCSc1nc2cc(S(=O)(=O)NCCCCCC(=O)O)ccc2s1
InChIInChI=1S/C14H18N2O4S3/c1-21-14-16-11-9-10(6-7-12(11)22-14)23(19,20)15-8-4-2-3-5-13(17)18/h6-7,9,15H,2-5,8H2,1H3,(H,17,18)
InChIKeyKZNLDKVOBUQOJL-UHFFFAOYSA-N
XLogP2.94
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
2-(2-methylsulfanyl-1,3-benzothiazol-5-yl)acetic acid
CID 83898511
7-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
CID 43241563
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
CID 60640044
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
5-chloro-2-methylsulfanyl-1,3-benzothiazole;3,4-dimethylbenzenesulfonic acid
CID 87614576
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
7-[(6-cyano-3-pyridinyl)sulfonylamino]heptanoic acid
CID 115776570
6-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]hexanoic acid
CID 7573837
5-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 62033065

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid?
The IUPAC name of 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid (CID 70835408) is 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid is CSc1nc2cc(S(=O)(=O)NCCCCCC(=O)O)ccc2s1.
What is the InChIKey of 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid?
The InChIKey is KZNLDKVOBUQOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S3/c1-21-14-16-11-9-10(6-7-12(11)22-14)23(19,20)15-8-4-2-3-5-13(17)18/h6-7,9,15H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid?
6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid has a molecular weight of 374.51 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylsulfanyl-1,3-benzothiazol-5-yl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 70835408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).