[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C23H21N3O5S2 — CID 29438261

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)cs2)cc1OC
InChIInChI=1S/C23H21N3O5S2/c1-12-18-21(25-17-5-4-8-26(17)22(18)27)33-19(12)23(28)31-10-14-11-32-20(24-14)13-6-7-15(29-2)16(9-13)30-3/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyYTPBMCJPTNRITQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.21
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 29438261) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID29438261
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)cs2)cc1OC
InChIInChI=1S/C23H21N3O5S2/c1-12-18-21(25-17-5-4-8-26(17)22(18)27)33-19(12)23(28)31-10-14-11-32-20(24-14)13-6-7-15(29-2)16(9-13)30-3/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyYTPBMCJPTNRITQ-UHFFFAOYSA-N
XLogP4.21
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 29438261) is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is COc1ccc(-c2nc(COC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)cs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is YTPBMCJPTNRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-12-18-21(25-17-5-4-8-26(17)22(18)27)33-19(12)23(28)31-10-14-11-32-20(24-14)13-6-7-15(29-2)16(9-13)30-3/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 29438261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).