tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate

C26H31N7O5S2 — CID 155809871

IUPACtert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C(=O)OC(C)(C)C)S3(=O)=O)n2)c1
InChIInChI=1S/C26H31N7O5S2/c1-26(2,3)38-25(34)33-13-6-12-31(40(33,35)36)14-11-28-23-27-10-9-20(29-23)22-21(30-24-32(22)15-16-39-24)18-7-5-8-19(17-18)37-4/h5,7-10,15-17H,6,11-14H2,1-4H3,(H,27,28,29)
InChIKeyZWRBBJOOCODFQA-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate

tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate (PubChem CID 155809871) has the molecular formula C26H31N7O5S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate
PubChem CID155809871
Molecular FormulaC26H31N7O5S2
Molecular Weight585.71 g/mol
Exact Mass585.18
IUPAC Nametert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C(=O)OC(C)(C)C)S3(=O)=O)n2)c1
InChIInChI=1S/C26H31N7O5S2/c1-26(2,3)38-25(34)33-13-6-12-31(40(33,35)36)14-11-28-23-27-10-9-20(29-23)22-21(30-24-32(22)15-16-39-24)18-7-5-8-19(17-18)37-4/h5,7-10,15-17H,6,11-14H2,1-4H3,(H,27,28,29)
InChIKeyZWRBBJOOCODFQA-UHFFFAOYSA-N
XLogP4.13
TPSA131.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate (CID 155809871) is tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C(=O)OC(C)(C)C)S3(=O)=O)n2)c1.
What is the InChIKey of tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate?
The InChIKey is ZWRBBJOOCODFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5S2/c1-26(2,3)38-25(34)33-13-6-12-31(40(33,35)36)14-11-28-23-27-10-9-20(29-23)22-21(30-24-32(22)15-16-39-24)18-7-5-8-19(17-18)37-4/h5,7-10,15-17H,6,11-14H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate?
tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate is sourced from PubChem (CID 155809871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).