tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C35H34N4O4S — CID 135176131

IUPACtert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESC/N=C(\Oc1ccc(C=O)cc1C#N)c1cccc(-c2cccc(-c3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)c2C)c1C
InChIInChI=1S/C35H34N4O4S/c1-21-25(9-7-11-27(21)32(37-6)42-30-14-13-23(20-40)17-24(30)18-36)26-10-8-12-28(22(26)2)33-38-29-15-16-39(19-31(29)44-33)34(41)43-35(3,4)5/h7-14,17,20H,15-16,19H2,1-6H3/b37-32-
InChIKeySLJRHAPYOJOBEK-FTTXPQLCSA-N
MW606.75 g/mol
LogP7.53
Rot. Bonds5

About tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 135176131) has the molecular formula C35H34N4O4S and a molecular weight of 606.75 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID135176131
Molecular FormulaC35H34N4O4S
Molecular Weight606.75 g/mol
Exact Mass606.23
IUPAC Nametert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESC/N=C(\Oc1ccc(C=O)cc1C#N)c1cccc(-c2cccc(-c3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)c2C)c1C
InChIInChI=1S/C35H34N4O4S/c1-21-25(9-7-11-27(21)32(37-6)42-30-14-13-23(20-40)17-24(30)18-36)26-10-8-12-28(22(26)2)33-38-29-15-16-39(19-31(29)44-33)34(41)43-35(3,4)5/h7-14,17,20H,15-16,19H2,1-6H3/b37-32-
InChIKeySLJRHAPYOJOBEK-FTTXPQLCSA-N
XLogP7.53
TPSA104.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 168510058
tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
CID 135145722
tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 135146910
2-[3-[3-(3-bromopropoxy)-2-(trifluoromethyl)phenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
CID 175444954
tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 166412120
tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68698246
tert-butyl 2-[(3,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631594
tert-butyl 2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 134181131
tert-butyl 2-[(2,5-dichlorobenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631573
tert-butyl 2-[(2,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36766598
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 135176131) is tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is C/N=C(\Oc1ccc(C=O)cc1C#N)c1cccc(-c2cccc(-c3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)c2C)c1C.
What is the InChIKey of tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is SLJRHAPYOJOBEK-FTTXPQLCSA-N. The full InChI is InChI=1S/C35H34N4O4S/c1-21-25(9-7-11-27(21)32(37-6)42-30-14-13-23(20-40)17-24(30)18-36)26-10-8-12-28(22(26)2)33-38-29-15-16-39(19-31(29)44-33)34(41)43-35(3,4)5/h7-14,17,20H,15-16,19H2,1-6H3/b37-32-.
What are the key properties of tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 606.75 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-[C-(2-cyano-4-formylphenoxy)-N-methylcarbonimidoyl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 135176131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).