tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C28H29N5O7S3 — CID 15947311

IUPACtert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(-c3nc(C(=O)OC)cs3)c(-c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)n2)n1
InChIInChI=1S/C28H29N5O7S3/c1-27(2,3)40-26(36)33-19(10-39-28(33,4)5)23-30-16(11-43-23)20-14(21-31-17(12-41-21)24(34)37-6)8-9-15(29-20)22-32-18(13-42-22)25(35)38-7/h8-9,11-13,19H,10H2,1-7H3/t19-/m0/s1
InChIKeyMELXTKVNHCOHOA-IBGZPJMESA-N
MW643.77 g/mol
LogP6.07
Rot. Bonds6

About tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15947311) has the molecular formula C28H29N5O7S3 and a molecular weight of 643.77 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15947311
Molecular FormulaC28H29N5O7S3
Molecular Weight643.77 g/mol
Exact Mass643.12
IUPAC Nametert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(-c3nc(C(=O)OC)cs3)c(-c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)n2)n1
InChIInChI=1S/C28H29N5O7S3/c1-27(2,3)40-26(36)33-19(10-39-28(33,4)5)23-30-16(11-43-23)20-14(21-31-17(12-41-21)24(34)37-6)8-9-15(29-20)22-32-18(13-42-22)25(35)38-7/h8-9,11-13,19H,10H2,1-7H3/t19-/m0/s1
InChIKeyMELXTKVNHCOHOA-IBGZPJMESA-N
XLogP6.07
TPSA142.93 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 15947311) is tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)c1csc(-c2ccc(-c3nc(C(=O)OC)cs3)c(-c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)n2)n1.
What is the InChIKey of tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MELXTKVNHCOHOA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29N5O7S3/c1-27(2,3)40-26(36)33-19(10-39-28(33,4)5)23-30-16(11-43-23)20-14(21-31-17(12-41-21)24(34)37-6)8-9-15(29-20)22-32-18(13-42-22)25(35)38-7/h8-9,11-13,19H,10H2,1-7H3/t19-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 643.77 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[4-[3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15947311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).