methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate

C14H14ClN5O3S — CID 135599336

IUPACmethyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OC)=C(\O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN5O3S/c1-8(16)12(13(22)23-2)11(21)7-24-14-17-18-19-20(14)10-5-3-9(15)4-6-10/h3-6,16,21H,7H2,1-2H3/b12-11+,16-8+
InChIKeyPYGUVYMPNPJAFH-AXLUTBEVSA-N
MW367.82 g/mol
LogP2.43
Rot. Bonds6

About methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate

methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate (PubChem CID 135599336) has the molecular formula C14H14ClN5O3S and a molecular weight of 367.82 g/mol. Its IUPAC name is methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate
PubChem CID135599336
Molecular FormulaC14H14ClN5O3S
Molecular Weight367.82 g/mol
Exact Mass367.05
IUPAC Namemethyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(C)/C(C(=O)OC)=C(\O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN5O3S/c1-8(16)12(13(22)23-2)11(21)7-24-14-17-18-19-20(14)10-5-3-9(15)4-6-10/h3-6,16,21H,7H2,1-2H3/b12-11+,16-8+
InChIKeyPYGUVYMPNPJAFH-AXLUTBEVSA-N
XLogP2.43
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
CID 47095766
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CID 47095765
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
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methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
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1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
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2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
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N-(4-chlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814769
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 27025364
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 2610107
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate (CID 135599336) is methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate is [H]/N=C(C)/C(C(=O)OC)=C(\O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate?
The InChIKey is PYGUVYMPNPJAFH-AXLUTBEVSA-N. The full InChI is InChI=1S/C14H14ClN5O3S/c1-8(16)12(13(22)23-2)11(21)7-24-14-17-18-19-20(14)10-5-3-9(15)4-6-10/h3-6,16,21H,7H2,1-2H3/b12-11+,16-8+.
What are the key properties of methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate?
methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate has a molecular weight of 367.82 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-2-ethanimidoyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 135599336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).