methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate

C14H12ClN3O3S — CID 5427183

IUPACmethyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1-c1ccc(/C=N\NC(N)=S)o1
InChIInChI=1S/C14H12ClN3O3S/c1-20-13(19)10-4-2-8(15)6-11(10)12-5-3-9(21-12)7-17-18-14(16)22/h2-7H,1H3,(H3,16,18,22)/b17-7-
InChIKeyHMTCJIYYLGTVQM-IDUWFGFVSA-N
MW337.79 g/mol
LogP2.55
Rot. Bonds4

About methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate

methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate (PubChem CID 5427183) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
PubChem CID5427183
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Namemethyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1-c1ccc(/C=N\NC(N)=S)o1
InChIInChI=1S/C14H12ClN3O3S/c1-20-13(19)10-4-2-8(15)6-11(10)12-5-3-9(21-12)7-17-18-14(16)22/h2-7H,1H3,(H3,16,18,22)/b17-7-
InChIKeyHMTCJIYYLGTVQM-IDUWFGFVSA-N
XLogP2.55
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 5427186
methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 841815
[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 21235204
5-bromo-2-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50884482
methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate
CID 963942
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
[(E)-(5-chlorofuran-2-yl)methylideneamino]thiourea
CID 60723528
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
methyl 4-[5-[(E)-(hydrazinecarbonylhydrazinylidene)methyl]furan-2-yl]-2-methylbenzoate
CID 141475171
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The IUPAC name of methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate (CID 5427183) is methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1-c1ccc(/C=N\NC(N)=S)o1.
What is the InChIKey of methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate?
The InChIKey is HMTCJIYYLGTVQM-IDUWFGFVSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-20-13(19)10-4-2-8(15)6-11(10)12-5-3-9(21-12)7-17-18-14(16)22/h2-7H,1H3,(H3,16,18,22)/b17-7-.
What are the key properties of methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate?
methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate has a molecular weight of 337.79 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate is sourced from PubChem (CID 5427183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).