[2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate

C33H34N2O7S — CID 54056927

IUPAC[2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate
SMILESCOc1c(OC(=O)C=Cc2ccccc2)c(C)c2c(c1OC)OC(C)(COc1ccc(CC3SC(N)=NC3=O)cc1)CC2
InChIInChI=1S/C33H34N2O7S/c1-20-24-16-17-33(2,19-40-23-13-10-22(11-14-23)18-25-31(37)35-32(34)43-25)42-28(24)30(39-4)29(38-3)27(20)41-26(36)15-12-21-8-6-5-7-9-21/h5-15,25H,16-19H2,1-4H3,(H2,34,35,37)
InChIKeyLWXFFYBAPHOPNS-UHFFFAOYSA-N
MW602.71 g/mol
LogP5.29
Rot. Bonds10

About [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate

[2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate (PubChem CID 54056927) has the molecular formula C33H34N2O7S and a molecular weight of 602.71 g/mol. Its IUPAC name is [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate
PubChem CID54056927
Molecular FormulaC33H34N2O7S
Molecular Weight602.71 g/mol
Exact Mass602.21
IUPAC Name[2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate
SMILESCOc1c(OC(=O)C=Cc2ccccc2)c(C)c2c(c1OC)OC(C)(COc1ccc(CC3SC(N)=NC3=O)cc1)CC2
InChIInChI=1S/C33H34N2O7S/c1-20-24-16-17-33(2,19-40-23-13-10-22(11-14-23)18-25-31(37)35-32(34)43-25)42-28(24)30(39-4)29(38-3)27(20)41-26(36)15-12-21-8-6-5-7-9-21/h5-15,25H,16-19H2,1-4H3,(H2,34,35,37)
InChIKeyLWXFFYBAPHOPNS-UHFFFAOYSA-N
XLogP5.29
TPSA118.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

[2-[[4-[(2-imino-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate
CID 152774341
5-[[4-[[2,5,7,8-tetramethyl-6-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139636554
5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 175299843
[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881971
[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
CID 139881949
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 87984553
2-[[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-methylpropanoic acid
CID 18658818
[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate
CID 15671139
[2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
CID 139881973
2-(6-hydroxy-2,5-dimethyl-3,4-dihydrobenzo[h]chromen-2-yl)ethyl 3-[4-(diaminomethylideneamino)phenyl]prop-2-enoate
CID 67798162
5-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 158974590
[2-[[4-[(Z)-3-amino-2-formylsulfanyl-3-oxoprop-1-enyl]-2-bromophenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] (E)-4-hydroxybut-2-enoate
CID 143252127

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate?
The IUPAC name of [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate (CID 54056927) is [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate is COc1c(OC(=O)C=Cc2ccccc2)c(C)c2c(c1OC)OC(C)(COc1ccc(CC3SC(N)=NC3=O)cc1)CC2.
What is the InChIKey of [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate?
The InChIKey is LWXFFYBAPHOPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O7S/c1-20-24-16-17-33(2,19-40-23-13-10-22(11-14-23)18-25-31(37)35-32(34)43-25)42-28(24)30(39-4)29(38-3)27(20)41-26(36)15-12-21-8-6-5-7-9-21/h5-15,25H,16-19H2,1-4H3,(H2,34,35,37).
What are the key properties of [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate?
[2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate has a molecular weight of 602.71 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-7,8-dimethoxy-2,5-dimethyl-3,4-dihydrochromen-6-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 54056927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).