[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid

C12H7ClN2O5S — CID 137060075

IUPAC[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
SMILESO=C(O)N=C1NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1
InChIInChI=1S/C12H7ClN2O5S/c13-6-3-8-7(19-4-20-8)1-5(6)2-9-10(16)14-11(21-9)15-12(17)18/h1-3H,4H2,(H,17,18)(H,14,15,16)/b9-2-
InChIKeyTXHFSQWKFWLHDB-MBXJOHMKSA-N
MW326.72 g/mol
LogP2.31
Rot. Bonds1

About [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid

[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid (PubChem CID 137060075) has the molecular formula C12H7ClN2O5S and a molecular weight of 326.72 g/mol. Its IUPAC name is [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid.

Molecular Properties

Compound Name[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
PubChem CID137060075
Molecular FormulaC12H7ClN2O5S
Molecular Weight326.72 g/mol
Exact Mass325.98
IUPAC Name[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid
SMILESO=C(O)N=C1NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1
InChIInChI=1S/C12H7ClN2O5S/c13-6-3-8-7(19-4-20-8)1-5(6)2-9-10(16)14-11(21-9)15-12(17)18/h1-3H,4H2,(H,17,18)(H,14,15,16)/b9-2-
InChIKeyTXHFSQWKFWLHDB-MBXJOHMKSA-N
XLogP2.31
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135479134
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844239
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135411703
methyl (2E)-2-[(2Z)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926248
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135687818
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137076500
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867939
(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173256
(5E)-2-(2-fluorophenyl)imino-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 135781836
(5E)-2-(2,3-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 137050986
5-[(2,4-dichlorophenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135432394
(5E)-5-[(2-chlorophenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 137223035

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid?
The IUPAC name of [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid (CID 137060075) is [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid.
What is the SMILES notation for [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid?
The canonical SMILES for [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid is O=C(O)N=C1NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1.
What is the InChIKey of [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid?
The InChIKey is TXHFSQWKFWLHDB-MBXJOHMKSA-N. The full InChI is InChI=1S/C12H7ClN2O5S/c13-6-3-8-7(19-4-20-8)1-5(6)2-9-10(16)14-11(21-9)15-12(17)18/h1-3H,4H2,(H,17,18)(H,14,15,16)/b9-2-.
What are the key properties of [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid?
[(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid has a molecular weight of 326.72 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamic acid is sourced from PubChem (CID 137060075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).