(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid

C19H17Cl2N3O6S — CID 44571045

IUPAC(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)Nc2nc(/C(=N\OC)C(=O)O)cs2)c(Cl)c1Cl
InChIInChI=1S/C19H17Cl2N3O6S/c1-4-9(2)17(26)10-5-6-12(15(21)14(10)20)30-7-13(25)23-19-22-11(8-31-19)16(18(27)28)24-29-3/h5-6,8H,2,4,7H2,1,3H3,(H,27,28)(H,22,23,25)/b24-16+
InChIKeyVNTXQJKUJXSTBH-LFVJCYFKSA-N
MW486.33 g/mol
LogP4.05
Rot. Bonds10

About (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid

(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid (PubChem CID 44571045) has the molecular formula C19H17Cl2N3O6S and a molecular weight of 486.33 g/mol. Its IUPAC name is (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
PubChem CID44571045
Molecular FormulaC19H17Cl2N3O6S
Molecular Weight486.33 g/mol
Exact Mass485.02
IUPAC Name(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)Nc2nc(/C(=N\OC)C(=O)O)cs2)c(Cl)c1Cl
InChIInChI=1S/C19H17Cl2N3O6S/c1-4-9(2)17(26)10-5-6-12(15(21)14(10)20)30-7-13(25)23-19-22-11(8-31-19)16(18(27)28)24-29-3/h5-6,8H,2,4,7H2,1,3H3,(H,27,28)(H,22,23,25)/b24-16+
InChIKeyVNTXQJKUJXSTBH-LFVJCYFKSA-N
XLogP4.05
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
(2E)-2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 22827748
ethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetate
CID 3593442
2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 139707633
2-hydroxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 139701853
2-[2-(diethoxyphosphorylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 54481551
(2E)-2-[2-[(2,2-dimethyl-3,3-diphenylpropanoyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 87453165
2-methoxyimino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 175344426
(2E)-2-methoxyimino-2-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 22827749
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 54419503
methyl 2-ethoxyimino-2-[2-(propanoylamino)-1,3-thiazol-4-yl]acetate
CID 54036724
2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The IUPAC name of (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid (CID 44571045) is (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid.
What is the SMILES notation for (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The canonical SMILES for (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid is C=C(CC)C(=O)c1ccc(OCC(=O)Nc2nc(/C(=N\OC)C(=O)O)cs2)c(Cl)c1Cl.
What is the InChIKey of (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
The InChIKey is VNTXQJKUJXSTBH-LFVJCYFKSA-N. The full InChI is InChI=1S/C19H17Cl2N3O6S/c1-4-9(2)17(26)10-5-6-12(15(21)14(10)20)30-7-13(25)23-19-22-11(8-31-19)16(18(27)28)24-29-3/h5-6,8H,2,4,7H2,1,3H3,(H,27,28)(H,22,23,25)/b24-16+.
What are the key properties of (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid?
(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid has a molecular weight of 486.33 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 44571045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).