methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate

C27H32N2O5S2 — CID 118009059

IUPACmethyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1c1nc(Oc2ccccc2)sc1-c1ccc(N2CCS(O)(O)CC2)cc1
InChIInChI=1S/C27H32N2O5S2/c1-33-26(30)23-10-6-5-9-22(23)24-25(35-27(28-24)34-21-7-3-2-4-8-21)19-11-13-20(14-12-19)29-15-17-36(31,32)18-16-29/h2-4,7-8,11-14,22-23,31-32H,5-6,9-10,15-18H2,1H3
InChIKeyBYNSICGWQVLHJR-UHFFFAOYSA-N
MW528.70 g/mol
LogP6.62
Rot. Bonds6

About methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate

methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (PubChem CID 118009059) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
PubChem CID118009059
Molecular FormulaC27H32N2O5S2
Molecular Weight528.70 g/mol
Exact Mass528.18
IUPAC Namemethyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1c1nc(Oc2ccccc2)sc1-c1ccc(N2CCS(O)(O)CC2)cc1
InChIInChI=1S/C27H32N2O5S2/c1-33-26(30)23-10-6-5-9-22(23)24-25(35-27(28-24)34-21-7-3-2-4-8-21)19-11-13-20(14-12-19)29-15-17-36(31,32)18-16-29/h2-4,7-8,11-14,22-23,31-32H,5-6,9-10,15-18H2,1H3
InChIKeyBYNSICGWQVLHJR-UHFFFAOYSA-N
XLogP6.62
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (CID 118009059) is methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1c1nc(Oc2ccccc2)sc1-c1ccc(N2CCS(O)(O)CC2)cc1.
What is the InChIKey of methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The InChIKey is BYNSICGWQVLHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-33-26(30)23-10-6-5-9-22(23)24-25(35-27(28-24)34-21-7-3-2-4-8-21)19-11-13-20(14-12-19)29-15-17-36(31,32)18-16-29/h2-4,7-8,11-14,22-23,31-32H,5-6,9-10,15-18H2,1H3.
What are the key properties of methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-phenoxy-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118009059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).