(2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one

C13H12ClN3OS2 — CID 44580816

IUPAC(2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(C)S/C1=N\c1nc2c(Cl)cccc2s1
InChIInChI=1S/C13H12ClN3OS2/c1-3-17-11(18)7(2)19-13(17)16-12-15-10-8(14)5-4-6-9(10)20-12/h4-7H,3H2,1-2H3/b16-13-
InChIKeyGCXOFMNUOVTDNQ-SSZFMOIBSA-N
MW325.85 g/mol
LogP3.92
Rot. Bonds2

About (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one

(2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one (PubChem CID 44580816) has the molecular formula C13H12ClN3OS2 and a molecular weight of 325.85 g/mol. Its IUPAC name is (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one
PubChem CID44580816
Molecular FormulaC13H12ClN3OS2
Molecular Weight325.85 g/mol
Exact Mass325.01
IUPAC Name(2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(C)S/C1=N\c1nc2c(Cl)cccc2s1
InChIInChI=1S/C13H12ClN3OS2/c1-3-17-11(18)7(2)19-13(17)16-12-15-10-8(14)5-4-6-9(10)20-12/h4-7H,3H2,1-2H3/b16-13-
InChIKeyGCXOFMNUOVTDNQ-SSZFMOIBSA-N
XLogP3.92
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one (CID 44580816) is (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one is CCN1C(=O)C(C)S/C1=N\c1nc2c(Cl)cccc2s1.
What is the InChIKey of (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is GCXOFMNUOVTDNQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H12ClN3OS2/c1-3-17-11(18)7(2)19-13(17)16-12-15-10-8(14)5-4-6-9(10)20-12/h4-7H,3H2,1-2H3/b16-13-.
What are the key properties of (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one?
(2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 325.85 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chloro-1,3-benzothiazol-2-yl)imino]-3-ethyl-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 44580816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).