(Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C19H15I2N3O3S — CID 126197851

IUPAC(Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)O)n[nH]1
InChIInChI=1S/C19H15I2N3O3S/c1-11-22-19(24-23-11)28-16(18(25)26)8-13-7-14(20)9-15(21)17(13)27-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,25,26)(H,22,23,24)/b16-8-
InChIKeyJKPJXIUAFHCJFS-PXNMLYILSA-N
MW619.22 g/mol
LogP5.12
Rot. Bonds7

About (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 126197851) has the molecular formula C19H15I2N3O3S and a molecular weight of 619.22 g/mol. Its IUPAC name is (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID126197851
Molecular FormulaC19H15I2N3O3S
Molecular Weight619.22 g/mol
Exact Mass618.89
IUPAC Name(Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)O)n[nH]1
InChIInChI=1S/C19H15I2N3O3S/c1-11-22-19(24-23-11)28-16(18(25)26)8-13-7-14(20)9-15(21)17(13)27-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,25,26)(H,22,23,24)/b16-8-
InChIKeyJKPJXIUAFHCJFS-PXNMLYILSA-N
XLogP5.12
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.22
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 126197851) is (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is Cc1nc(S/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)O)n[nH]1.
What is the InChIKey of (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is JKPJXIUAFHCJFS-PXNMLYILSA-N. The full InChI is InChI=1S/C19H15I2N3O3S/c1-11-22-19(24-23-11)28-16(18(25)26)8-13-7-14(20)9-15(21)17(13)27-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,25,26)(H,22,23,24)/b16-8-.
What are the key properties of (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 619.22 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-diiodo-2-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 126197851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).