6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid

C13H13ClN2O3S — CID 60942033

IUPAC6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C13H13ClN2O3S/c14-8-5-6-9-13(15-7-20-9)12(8)16-10(17)3-1-2-4-11(18)19/h5-7H,1-4H2,(H,16,17)(H,18,19)
InChIKeyBAFBALFHRHSNSA-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.53
Rot. Bonds6

About 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid

6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid (PubChem CID 60942033) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid
PubChem CID60942033
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C13H13ClN2O3S/c14-8-5-6-9-13(15-7-20-9)12(8)16-10(17)3-1-2-4-11(18)19/h5-7H,1-4H2,(H,16,17)(H,18,19)
InChIKeyBAFBALFHRHSNSA-UHFFFAOYSA-N
XLogP3.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid (CID 60942033) is 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1c(Cl)ccc2scnc12.
What is the InChIKey of 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid?
The InChIKey is BAFBALFHRHSNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-8-5-6-9-13(15-7-20-9)12(8)16-10(17)3-1-2-4-11(18)19/h5-7H,1-4H2,(H,16,17)(H,18,19).
What are the key properties of 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid?
6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid has a molecular weight of 312.78 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1,3-benzothiazol-4-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 60942033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).