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

C19H19IN4O2S — CID 126196821

IUPAC(Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(S/C(=C\c2cc(C)n(-c3ccc(C)c(I)c3)c2C)C(=O)O)n[nH]1
InChIInChI=1S/C19H19IN4O2S/c1-10-5-6-15(9-16(10)20)24-11(2)7-14(12(24)3)8-17(18(25)26)27-19-21-13(4)22-23-19/h5-9H,1-4H3,(H,25,26)(H,21,22,23)/b17-8-
InChIKeyZUWRXJVNQFMOQZ-IUXPMGMMSA-N
MW494.36 g/mol
LogP4.65
Rot. Bonds5

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

(Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 126196821) has the molecular formula C19H19IN4O2S and a molecular weight of 494.36 g/mol. Its IUPAC name is (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID126196821
Molecular FormulaC19H19IN4O2S
Molecular Weight494.36 g/mol
Exact Mass494.03
IUPAC Name(Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCc1nc(S/C(=C\c2cc(C)n(-c3ccc(C)c(I)c3)c2C)C(=O)O)n[nH]1
InChIInChI=1S/C19H19IN4O2S/c1-10-5-6-15(9-16(10)20)24-11(2)7-14(12(24)3)8-17(18(25)26)27-19-21-13(4)22-23-19/h5-9H,1-4H3,(H,25,26)(H,21,22,23)/b17-8-
InChIKeyZUWRXJVNQFMOQZ-IUXPMGMMSA-N
XLogP4.65
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
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(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
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2-bromo-4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
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(Z)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126198520
5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
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2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
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1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47046551
(Z)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enoate
CID 8706038
phenyl 2-acetylsulfanyl-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
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(Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
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2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 126196821) is (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is Cc1nc(S/C(=C\c2cc(C)n(-c3ccc(C)c(I)c3)c2C)C(=O)O)n[nH]1.
What is the InChIKey of (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is ZUWRXJVNQFMOQZ-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H19IN4O2S/c1-10-5-6-15(9-16(10)20)24-11(2)7-14(12(24)3)8-17(18(25)26)27-19-21-13(4)22-23-19/h5-9H,1-4H3,(H,25,26)(H,21,22,23)/b17-8-.
What are the key properties of (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 494.36 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 126196821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).