butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C20H29N3O4S — CID 54588801

IUPACbutan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN.Cc1nc(-c2ccc(OCC(C)C)c(/C=N/O)c2)sc1C(=O)O
InChIInChI=1S/C16H18N2O4S.C4H11N/c1-9(2)8-22-13-5-4-11(6-12(13)7-17-21)15-18-10(3)14(23-15)16(19)20;1-2-3-4-5/h4-7,9,21H,8H2,1-3H3,(H,19,20);2-5H2,1H3/b17-7+;
InChIKeyQBHTWIQQYPBSSL-VYYXIRCESA-N
MW407.54 g/mol
LogP4.40
Rot. Bonds8

About butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 54588801) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Namebutan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID54588801
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Namebutan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN.Cc1nc(-c2ccc(OCC(C)C)c(/C=N/O)c2)sc1C(=O)O
InChIInChI=1S/C16H18N2O4S.C4H11N/c1-9(2)8-22-13-5-4-11(6-12(13)7-17-21)15-18-10(3)14(23-15)16(19)20;1-2-3-4-5/h4-7,9,21H,8H2,1-3H3,(H,19,20);2-5H2,1H3/b17-7+;
InChIKeyQBHTWIQQYPBSSL-VYYXIRCESA-N
XLogP4.40
TPSA118.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
CID 54588797
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 162231521
3-[butyl(methyl)amino]propyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[methyl(propyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 160728392
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151518393
2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965127

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 54588801) is butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCN.Cc1nc(-c2ccc(OCC(C)C)c(/C=N/O)c2)sc1C(=O)O.
What is the InChIKey of butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QBHTWIQQYPBSSL-VYYXIRCESA-N. The full InChI is InChI=1S/C16H18N2O4S.C4H11N/c1-9(2)8-22-13-5-4-11(6-12(13)7-17-21)15-18-10(3)14(23-15)16(19)20;1-2-3-4-5/h4-7,9,21H,8H2,1-3H3,(H,19,20);2-5H2,1H3/b17-7+;.
What are the key properties of butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2-[3-[(E)-hydroxyiminomethyl]-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 54588801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).