2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

C15H16ClN3O3S2 — CID 2811129

IUPAC2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C15H16ClN3O3S2/c16-10-1-2-12-11(7-10)17-15(24-12)19-5-3-18(4-6-19)13(20)8-23-9-14(21)22/h1-2,7H,3-6,8-9H2,(H,21,22)
InChIKeyNMAWIMGDJMMMPK-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.42
Rot. Bonds5

About 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2811129) has the molecular formula C15H16ClN3O3S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID2811129
Molecular FormulaC15H16ClN3O3S2
Molecular Weight385.90 g/mol
Exact Mass385.03
IUPAC Name2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(c2nc3cc(Cl)ccc3s2)CC1
InChIInChI=1S/C15H16ClN3O3S2/c16-10-1-2-12-11(7-10)17-15(24-12)19-5-3-18(4-6-19)13(20)8-23-9-14(21)22/h1-2,7H,3-6,8-9H2,(H,21,22)
InChIKeyNMAWIMGDJMMMPK-UHFFFAOYSA-N
XLogP2.42
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 2811129) is 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(c2nc3cc(Cl)ccc3s2)CC1.
What is the InChIKey of 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NMAWIMGDJMMMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S2/c16-10-1-2-12-11(7-10)17-15(24-12)19-5-3-18(4-6-19)13(20)8-23-9-14(21)22/h1-2,7H,3-6,8-9H2,(H,21,22).
What are the key properties of 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 385.90 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2811129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).