2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

C11H8BrNO4S2 — CID 91875370

IUPAC2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nc2cc(Br)ccc2s1)C(=O)O
InChIInChI=1S/C11H8BrNO4S2/c12-5-1-2-7-6(3-5)13-11(18-7)19-8(10(16)17)4-9(14)15/h1-3,8H,4H2,(H,14,15)(H,16,17)
InChIKeyPVPWWVLHPYTCNU-UHFFFAOYSA-N
MW362.23 g/mol
LogP3.08
Rot. Bonds5

About 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (PubChem CID 91875370) has the molecular formula C11H8BrNO4S2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
PubChem CID91875370
Molecular FormulaC11H8BrNO4S2
Molecular Weight362.23 g/mol
Exact Mass360.91
IUPAC Name2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
SMILESO=C(O)CC(Sc1nc2cc(Br)ccc2s1)C(=O)O
InChIInChI=1S/C11H8BrNO4S2/c12-5-1-2-7-6(3-5)13-11(18-7)19-8(10(16)17)4-9(14)15/h1-3,8H,4H2,(H,14,15)(H,16,17)
InChIKeyPVPWWVLHPYTCNU-UHFFFAOYSA-N
XLogP3.08
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The IUPAC name of 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid (CID 91875370) is 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid.
What is the SMILES notation for 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The canonical SMILES for 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is O=C(O)CC(Sc1nc2cc(Br)ccc2s1)C(=O)O.
What is the InChIKey of 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
The InChIKey is PVPWWVLHPYTCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S2/c12-5-1-2-7-6(3-5)13-11(18-7)19-8(10(16)17)4-9(14)15/h1-3,8H,4H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid?
2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid has a molecular weight of 362.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid is sourced from PubChem (CID 91875370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).