[[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate

C21H25N5O7S2 — CID 136660542

IUPAC[[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate
SMILESCCOC(=O)ON=C(N)c1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C21H25N5O7S2/c1-3-31-21(28)33-26-18(22)16-12-23-20(34-16)24-19(27)17(25-32-14-6-4-5-7-14)13-8-10-15(11-9-13)35(2,29)30/h8-12,14H,3-7H2,1-2H3,(H2,22,26)(H,23,24,27)
InChIKeyJXZDHPRQFORAHS-UHFFFAOYSA-N
MW523.59 g/mol
LogP2.64
Rot. Bonds9

About [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate

[[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate (PubChem CID 136660542) has the molecular formula C21H25N5O7S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate.

Molecular Properties

Compound Name[[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate
PubChem CID136660542
Molecular FormulaC21H25N5O7S2
Molecular Weight523.59 g/mol
Exact Mass523.12
IUPAC Name[[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate
SMILESCCOC(=O)ON=C(N)c1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C21H25N5O7S2/c1-3-31-21(28)33-26-18(22)16-12-23-20(34-16)24-19(27)17(25-32-14-6-4-5-7-14)13-8-10-15(11-9-13)35(2,29)30/h8-12,14H,3-7H2,1-2H3,(H2,22,26)(H,23,24,27)
InChIKeyJXZDHPRQFORAHS-UHFFFAOYSA-N
XLogP2.64
TPSA171.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetamide
CID 76630402
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
CID 76631393
2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 76631224
ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 76631248
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
CID 76630828
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-methyl-1,3-thiazol-2-yl)-2-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90913754
2-[4-[(2-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)-N-[5-[[1-(2-methoxyacetyl)piperidin-4-yl]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 76631364
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91422716
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91239224
2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91491546

Frequently Asked Questions

What is the IUPAC name of [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate?
The IUPAC name of [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate (CID 136660542) is [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate.
What is the SMILES notation for [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate?
The canonical SMILES for [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate is CCOC(=O)ON=C(N)c1cnc(NC(=O)C(=NOC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate?
The InChIKey is JXZDHPRQFORAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O7S2/c1-3-31-21(28)33-26-18(22)16-12-23-20(34-16)24-19(27)17(25-32-14-6-4-5-7-14)13-8-10-15(11-9-13)35(2,29)30/h8-12,14H,3-7H2,1-2H3,(H2,22,26)(H,23,24,27).
What are the key properties of [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate?
[[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate has a molecular weight of 523.59 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate is sourced from PubChem (CID 136660542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).