methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate

C14H15ClN2O4S — CID 54697552

IUPACmethyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(S/C(Cl)=N\C(=O)NCc1ccccc1)=C(\C)O
InChIInChI=1S/C14H15ClN2O4S/c1-9(18)11(12(19)21-2)22-13(15)17-14(20)16-8-10-6-4-3-5-7-10/h3-7,18H,8H2,1-2H3,(H,16,20)/b11-9-,17-13-
InChIKeyMGRGVTINDIPDLG-XLXUMVFASA-N
MW342.80 g/mol
LogP3.19
Rot. Bonds4

About methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate

methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate (PubChem CID 54697552) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate
PubChem CID54697552
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Namemethyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(S/C(Cl)=N\C(=O)NCc1ccccc1)=C(\C)O
InChIInChI=1S/C14H15ClN2O4S/c1-9(18)11(12(19)21-2)22-13(15)17-14(20)16-8-10-6-4-3-5-7-10/h3-7,18H,8H2,1-2H3,(H,16,20)/b11-9-,17-13-
InChIKeyMGRGVTINDIPDLG-XLXUMVFASA-N
XLogP3.19
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N'-(benzylcarbamoyl)-N-(propan-2-ylcarbamoyl)carbamimidothioate
CID 54505737
4-(benzylamino)-3-chloropent-3-en-2-one
CID 155817862
methyl 2-benzylimino-2-chloroacetate
CID 159056583
N-benzyl-3-oxopentanamide
CID 10632061
(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride
CID 121011656
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
dimethyl 3-(benzylamino)-2-bromopent-2-enedioate
CID 134857561
ethanol;ethyl (Z)-3-(benzylamino)-2-methylbut-2-enoate;2-methoxyacetyl chloride;propane
CID 91174324
methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate
CID 24749996
N-benzylacetamide;toluene
CID 175498463
N-(benzylcarbamoyl)carbamoyl chloride
CID 10443184
N-benzylacetamide;ethanamine
CID 22257034

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate?
The IUPAC name of methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate (CID 54697552) is methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate is COC(=O)/C(S/C(Cl)=N\C(=O)NCc1ccccc1)=C(\C)O.
What is the InChIKey of methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate?
The InChIKey is MGRGVTINDIPDLG-XLXUMVFASA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c1-9(18)11(12(19)21-2)22-13(15)17-14(20)16-8-10-6-4-3-5-7-10/h3-7,18H,8H2,1-2H3,(H,16,20)/b11-9-,17-13-.
What are the key properties of methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate?
methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate has a molecular weight of 342.80 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(E)-N-(benzylcarbamoyl)-C-chlorocarbonimidoyl]sulfanyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 54697552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).