tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate

C23H22N4O4S2 — CID 24954183

IUPACtert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C#Cc2cncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c2)s1
InChIInChI=1S/C23H22N4O4S2/c1-23(2,3)31-22(29)26-21-25-15-18(32-21)11-10-16-12-17(14-24-13-16)20(28)27-33(4,30)19-8-6-5-7-9-19/h5-9,12-15H,1-4H3,(H,25,26,29)/t33-/m0/s1
InChIKeyRANQWEFWKDJCMF-XIFFEERXSA-N
MW482.59 g/mol
LogP4.58
Rot. Bonds3

About tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 24954183) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate
PubChem CID24954183
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Nametert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C#Cc2cncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c2)s1
InChIInChI=1S/C23H22N4O4S2/c1-23(2,3)31-22(29)26-21-25-15-18(32-21)11-10-16-12-17(14-24-13-16)20(28)27-33(4,30)19-8-6-5-7-9-19/h5-9,12-15H,1-4H3,(H,25,26,29)/t33-/m0/s1
InChIKeyRANQWEFWKDJCMF-XIFFEERXSA-N
XLogP4.58
TPSA110.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate (CID 24954183) is tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C#Cc2cncc(C(=O)N=[S@@](C)(=O)c3ccccc3)c2)s1.
What is the InChIKey of tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is RANQWEFWKDJCMF-XIFFEERXSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-23(2,3)31-22(29)26-21-25-15-18(32-21)11-10-16-12-17(14-24-13-16)20(28)27-33(4,30)19-8-6-5-7-9-19/h5-9,12-15H,1-4H3,(H,25,26,29)/t33-/m0/s1.
What are the key properties of tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 482.59 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[5-[(methyl-oxo-phenyl-λ6-sulfanylidene)carbamoyl]-3-pyridinyl]ethynyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 24954183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).