(2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C49H42N6O7S3 — CID 139680393

IUPAC(2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(COc2cnc(-c3nnc(SCCO/N=C(\C(=O)O)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)s3)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C49H42N6O7S3/c1-58-38-22-18-33(19-23-38)30-60-42-28-40(50-29-43(42)61-31-34-20-24-39(59-2)25-21-34)45-53-54-48(65-45)63-27-26-62-55-44(46(56)57)41-32-64-47(51-41)52-49(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-25,28-29,32H,26-27,30-31H2,1-2H3,(H,51,52)(H,56,57)/b55-44-
InChIKeyNTKNDVLDQHAWBH-VIPLRPPQSA-N
MW923.11 g/mol
LogP10.23
Rot. Bonds21

About (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 139680393) has the molecular formula C49H42N6O7S3 and a molecular weight of 923.11 g/mol. Its IUPAC name is (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID139680393
Molecular FormulaC49H42N6O7S3
Molecular Weight923.11 g/mol
Exact Mass922.23
IUPAC Name(2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(COc2cnc(-c3nnc(SCCO/N=C(\C(=O)O)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)s3)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C49H42N6O7S3/c1-58-38-22-18-33(19-23-38)30-60-42-28-40(50-29-43(42)61-31-34-20-24-39(59-2)25-21-34)45-53-54-48(65-45)63-27-26-62-55-44(46(56)57)41-32-64-47(51-41)52-49(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-25,28-29,32H,26-27,30-31H2,1-2H3,(H,51,52)(H,56,57)/b55-44-
InChIKeyNTKNDVLDQHAWBH-VIPLRPPQSA-N
XLogP10.23
TPSA159.40 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.11
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 139680393) is (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is COc1ccc(COc2cnc(-c3nnc(SCCO/N=C(\C(=O)O)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)s3)cc2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NTKNDVLDQHAWBH-VIPLRPPQSA-N. The full InChI is InChI=1S/C49H42N6O7S3/c1-58-38-22-18-33(19-23-38)30-60-42-28-40(50-29-43(42)61-31-34-20-24-39(59-2)25-21-34)45-53-54-48(65-45)63-27-26-62-55-44(46(56)57)41-32-64-47(51-41)52-49(35-12-6-3-7-13-35,36-14-8-4-9-15-36)37-16-10-5-11-17-37/h3-25,28-29,32H,26-27,30-31H2,1-2H3,(H,51,52)(H,56,57)/b55-44-.
What are the key properties of (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
(2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 923.11 g/mol, XLogP of 10.23, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[[5-[4,5-bis[(4-methoxyphenyl)methoxy]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 139680393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).