N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C35H36N4O5S — CID 88697886

IUPACN,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCN(CC)CC.O=C(O)/C(=N\OC(=O)c1ccco1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H21N3O5S.C6H15N/c33-26(34)25(32-37-27(35)24-17-10-18-36-24)23-19-38-28(30-23)31-29(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-4-7(5-2)6-3/h1-19H,(H,30,31)(H,33,34);4-6H2,1-3H3/b32-25-;
InChIKeyBDRBCJPUJKHJNJ-KMHUKDJRSA-N
MW624.76 g/mol
LogP7.13
Rot. Bonds12

About N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 88697886) has the molecular formula C35H36N4O5S and a molecular weight of 624.76 g/mol. Its IUPAC name is N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID88697886
Molecular FormulaC35H36N4O5S
Molecular Weight624.76 g/mol
Exact Mass624.24
IUPAC NameN,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCCN(CC)CC.O=C(O)/C(=N\OC(=O)c1ccco1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H21N3O5S.C6H15N/c33-26(34)25(32-37-27(35)24-17-10-18-36-24)23-19-38-28(30-23)31-29(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-4-7(5-2)6-3/h1-19H,(H,30,31)(H,33,34);4-6H2,1-3H3/b32-25-;
InChIKeyBDRBCJPUJKHJNJ-KMHUKDJRSA-N
XLogP7.13
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethylethanamine;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173329336
(2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 14850487
(2E)-2-propoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 22816925
azane;2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 173355793
(2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 12784197
2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 139626864
(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 173435729
2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 54390459
sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173374496
2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 73078134
(2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 88673011
2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 54085926

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 88697886) is N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is CCN(CC)CC.O=C(O)/C(=N\OC(=O)c1ccco1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BDRBCJPUJKHJNJ-KMHUKDJRSA-N. The full InChI is InChI=1S/C29H21N3O5S.C6H15N/c33-26(34)25(32-37-27(35)24-17-10-18-36-24)23-19-38-28(30-23)31-29(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;1-4-7(5-2)6-3/h1-19H,(H,30,31)(H,33,34);4-6H2,1-3H3/b32-25-;.
What are the key properties of N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 624.76 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;(2Z)-2-(furan-2-carbonyloxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 88697886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).