methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

C31H30N2O4S — CID 144922399

IUPACmethyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc4sncc4c3)cc2)c1
InChIInChI=1S/C31H30N2O4S/c1-37-29(34)17-10-21-6-5-9-27(18-21)33(30(35)23-7-3-2-4-8-23)31(36)24-13-11-22(12-14-24)25-15-16-28-26(19-25)20-32-38-28/h5-6,9-20,23,31,36H,2-4,7-8H2,1H3/b17-10+
InChIKeyMGHXMJXRXUVVGN-LICLKQGHSA-N
MW526.66 g/mol
LogP6.75
Rot. Bonds7

About methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 144922399) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID144922399
Molecular FormulaC31H30N2O4S
Molecular Weight526.66 g/mol
Exact Mass526.19
IUPAC Namemethyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc4sncc4c3)cc2)c1
InChIInChI=1S/C31H30N2O4S/c1-37-29(34)17-10-21-6-5-9-27(18-21)33(30(35)23-7-3-2-4-8-23)31(36)24-13-11-22(12-14-24)25-15-16-28-26(19-25)20-32-38-28/h5-6,9-20,23,31,36H,2-4,7-8H2,1H3/b17-10+
InChIKeyMGHXMJXRXUVVGN-LICLKQGHSA-N
XLogP6.75
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate 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

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate
CID 144922304
N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate
CID 145307117
methyl 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 123388653
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(1H-indazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717080
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(2-methyl-1,3-benzoxazol-6-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 118370782
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl (E)-3-[3-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 146555283
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3H-indol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 157485393
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 144922399) is methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc4sncc4c3)cc2)c1.
What is the InChIKey of methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is MGHXMJXRXUVVGN-LICLKQGHSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-37-29(34)17-10-21-6-5-9-27(18-21)33(30(35)23-7-3-2-4-8-23)31(36)24-13-11-22(12-14-24)25-15-16-28-26(19-25)20-32-38-28/h5-6,9-20,23,31,36H,2-4,7-8H2,1H3/b17-10+.
What are the key properties of methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 526.66 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 144922399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).