2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid

C12H10ClNO4S2 — CID 19772405

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
SMILESO=C(O)C(CCl)C(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H10ClNO4S2/c13-5-6(10(15)16)9(11(17)18)20-12-14-7-3-1-2-4-8(7)19-12/h1-4,6,9H,5H2,(H,15,16)(H,17,18)
InChIKeyBAEVCILZDSGAEE-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.78
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid (PubChem CID 19772405) has the molecular formula C12H10ClNO4S2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
PubChem CID19772405
Molecular FormulaC12H10ClNO4S2
Molecular Weight331.80 g/mol
Exact Mass330.97
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
SMILESO=C(O)C(CCl)C(Sc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H10ClNO4S2/c13-5-6(10(15)16)9(11(17)18)20-12-14-7-3-1-2-4-8(7)19-12/h1-4,6,9H,5H2,(H,15,16)(H,17,18)
InChIKeyBAEVCILZDSGAEE-UHFFFAOYSA-N
XLogP2.78
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
N-[(1R)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032065
N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032066

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid (CID 19772405) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid is O=C(O)C(CCl)C(Sc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid?
The InChIKey is BAEVCILZDSGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4S2/c13-5-6(10(15)16)9(11(17)18)20-12-14-7-3-1-2-4-8(7)19-12/h1-4,6,9H,5H2,(H,15,16)(H,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid has a molecular weight of 331.80 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid is sourced from PubChem (CID 19772405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).