2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid

C31H27N3O8S — CID 139716055

IUPAC2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC(=O)c2csc(NC(=O)C=C(c3ccccc3)c3ccccc3)n2)cc1OCC(=O)O
InChIInChI=1S/C31H27N3O8S/c35-27(16-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22)34-31-33-24(19-43-31)30(40)32-14-13-20-11-12-25(41-17-28(36)37)26(15-20)42-18-29(38)39/h1-12,15-16,19H,13-14,17-18H2,(H,32,40)(H,36,37)(H,38,39)(H,33,34,35)
InChIKeyLOTKIYYDHHCTIC-UHFFFAOYSA-N
MW601.64 g/mol
LogP4.11
Rot. Bonds14

About 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid

2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 139716055) has the molecular formula C31H27N3O8S and a molecular weight of 601.64 g/mol. Its IUPAC name is 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid
PubChem CID139716055
Molecular FormulaC31H27N3O8S
Molecular Weight601.64 g/mol
Exact Mass601.15
IUPAC Name2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC(=O)c2csc(NC(=O)C=C(c3ccccc3)c3ccccc3)n2)cc1OCC(=O)O
InChIInChI=1S/C31H27N3O8S/c35-27(16-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22)34-31-33-24(19-43-31)30(40)32-14-13-20-11-12-25(41-17-28(36)37)26(15-20)42-18-29(38)39/h1-12,15-16,19H,13-14,17-18H2,(H,32,40)(H,36,37)(H,38,39)(H,33,34,35)
InChIKeyLOTKIYYDHHCTIC-UHFFFAOYSA-N
XLogP4.11
TPSA164.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.64
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,3-diphenylprop-2-enylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 139716073
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 48846690
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 39182218
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-pyridin-2-ylindole-2-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 139716187
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751
2-benzamido-N-ethyl-1,3-thiazole-4-carboxamide
CID 16914905
2-[4-[2-[[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 119255767
N-[2-(4-hydroxyphenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555612
3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 63793372
2-(3-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4030631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid (CID 139716055) is 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCNC(=O)c2csc(NC(=O)C=C(c3ccccc3)c3ccccc3)n2)cc1OCC(=O)O.
What is the InChIKey of 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is LOTKIYYDHHCTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O8S/c35-27(16-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22)34-31-33-24(19-43-31)30(40)32-14-13-20-11-12-25(41-17-28(36)37)26(15-20)42-18-29(38)39/h1-12,15-16,19H,13-14,17-18H2,(H,32,40)(H,36,37)(H,38,39)(H,33,34,35).
What are the key properties of 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid?
2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 601.64 g/mol, XLogP of 4.11, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethoxy)-4-[2-[[2-(3,3-diphenylprop-2-enoylamino)-1,3-thiazole-4-carbonyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 139716055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).