(6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate

C15H16ClNO4S — CID 135719190

IUPAC(6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate
SMILESC/N=C(SCc1cc2c(cc1Cl)OCO2)\C(C(C)=O)=C(\C)O
InChIInChI=1S/C15H16ClNO4S/c1-8(18)14(9(2)19)15(17-3)22-6-10-4-12-13(5-11(10)16)21-7-20-12/h4-5,18H,6-7H2,1-3H3/b14-8-,17-15+
InChIKeyMQIFDKHVDCEVMZ-VEVMYOGCSA-N
MW341.82 g/mol
LogP3.75
Rot. Bonds4

About (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate

(6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate (PubChem CID 135719190) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate.

Molecular Properties

Compound Name(6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate
PubChem CID135719190
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate
SMILESC/N=C(SCc1cc2c(cc1Cl)OCO2)\C(C(C)=O)=C(\C)O
InChIInChI=1S/C15H16ClNO4S/c1-8(18)14(9(2)19)15(17-3)22-6-10-4-12-13(5-11(10)16)21-7-20-12/h4-5,18H,6-7H2,1-3H3/b14-8-,17-15+
InChIKeyMQIFDKHVDCEVMZ-VEVMYOGCSA-N
XLogP3.75
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid
CID 54600925
(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate
CID 5108979
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22504761
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
ethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-oxobutanoate
CID 70461188
trans-(6-chloro-1,3-benzodioxol-5-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 76956062
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 15819508
2-[(6-chloro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84693959

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate?
The IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate (CID 135719190) is (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate.
What is the SMILES notation for (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate?
The canonical SMILES for (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate is C/N=C(SCc1cc2c(cc1Cl)OCO2)\C(C(C)=O)=C(\C)O.
What is the InChIKey of (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate?
The InChIKey is MQIFDKHVDCEVMZ-VEVMYOGCSA-N. The full InChI is InChI=1S/C15H16ClNO4S/c1-8(18)14(9(2)19)15(17-3)22-6-10-4-12-13(5-11(10)16)21-7-20-12/h4-5,18H,6-7H2,1-3H3/b14-8-,17-15+.
What are the key properties of (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate?
(6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate has a molecular weight of 341.82 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate is sourced from PubChem (CID 135719190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).