[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid

C20H27N3O3S — CID 68863013

IUPAC[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(CN(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C20H27N3O3S/c1-7-22-13(2)17(14(3)24)27-18(22)21-16-10-8-15(9-11-16)12-23(19(25)26)20(4,5)6/h8-11H,7,12H2,1-6H3,(H,25,26)/b21-18+
InChIKeyXYTYADHKDUSNQU-DYTRJAOYSA-N
MW389.52 g/mol
LogP4.59
Rot. Bonds5

About [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid

[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid (PubChem CID 68863013) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid
PubChem CID68863013
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(CN(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C20H27N3O3S/c1-7-22-13(2)17(14(3)24)27-18(22)21-16-10-8-15(9-11-16)12-23(19(25)26)20(4,5)6/h8-11H,7,12H2,1-6H3,(H,25,26)/b21-18+
InChIKeyXYTYADHKDUSNQU-DYTRJAOYSA-N
XLogP4.59
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid?
The IUPAC name of [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid (CID 68863013) is [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid.
What is the SMILES notation for [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid?
The canonical SMILES for [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid is CCn1c(C)c(C(C)=O)s/c1=N/c1ccc(CN(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid?
The InChIKey is XYTYADHKDUSNQU-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-7-22-13(2)17(14(3)24)27-18(22)21-16-10-8-15(9-11-16)12-23(19(25)26)20(4,5)6/h8-11H,7,12H2,1-6H3,(H,25,26)/b21-18+.
What are the key properties of [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid?
[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid has a molecular weight of 389.52 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid is sourced from PubChem (CID 68863013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).