ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate

C24H29N3O6S3 — CID 76631248

IUPACethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIInChI=1S/C24H29N3O6S3/c1-2-32-20(28)13-14-34-21-15-25-24(35-21)26-23(29)22(27-33-17-5-3-4-6-17)16-7-9-18(10-8-16)36(30,31)19-11-12-19/h7-10,15,17,19H,2-6,11-14H2,1H3,(H,25,26,29)
InChIKeyHISNCUIGNKRZPT-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.43
Rot. Bonds12

About ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate

ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate (PubChem CID 76631248) has the molecular formula C24H29N3O6S3 and a molecular weight of 551.71 g/mol. Its IUPAC name is ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
PubChem CID76631248
Molecular FormulaC24H29N3O6S3
Molecular Weight551.71 g/mol
Exact Mass551.12
IUPAC Nameethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIInChI=1S/C24H29N3O6S3/c1-2-32-20(28)13-14-34-21-15-25-24(35-21)26-23(29)22(27-33-17-5-3-4-6-17)16-7-9-18(10-8-16)36(30,31)19-11-12-19/h7-10,15,17,19H,2-6,11-14H2,1H3,(H,25,26,29)
InChIKeyHISNCUIGNKRZPT-UHFFFAOYSA-N
XLogP4.43
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
CID 76630828
[[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate
CID 136660542
2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 76631364
ethyl 3-[[2-[[cyclobutyl(cycloheptyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87185806
2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-(1-hydroxyethyl)pyrazin-2-yl]acetamide
CID 76630192
N-(5-chloro-1,3-thiazol-2-yl)-2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetamide
CID 76630402
2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)prop-1-ynyl]pyrazin-2-yl]acetamide
CID 76631230
2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91291332
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 90733237
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2-methoxyethoxyimino)acetamide
CID 76630698
ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87186052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate (CID 76631248) is ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate is CCOC(=O)CCSc1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1.
What is the InChIKey of ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
The InChIKey is HISNCUIGNKRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S3/c1-2-32-20(28)13-14-34-21-15-25-24(35-21)26-23(29)22(27-33-17-5-3-4-6-17)16-7-9-18(10-8-16)36(30,31)19-11-12-19/h7-10,15,17,19H,2-6,11-14H2,1H3,(H,25,26,29).
What are the key properties of ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate?
ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate has a molecular weight of 551.71 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 76631248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).