2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide

C28H36FN3O4S2 — CID 142522542

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide
SMILESCOc1ccc(CNS(=O)(=NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c2ncc(C(C)(C)O)s2)cc1
InChIInChI=1S/C28H36FN3O4S2/c1-17(2)22-12-20(29)13-23(18(3)4)24(22)14-26(33)32-38(35,27-30-16-25(37-27)28(5,6)34)31-15-19-8-10-21(36-7)11-9-19/h8-13,16-18,34H,14-15H2,1-7H3,(H,31,32,33,35)
InChIKeyCPDGWAOBZARLLS-UHFFFAOYSA-N
MW561.75 g/mol
LogP6.07
Rot. Bonds10

About 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide (PubChem CID 142522542) has the molecular formula C28H36FN3O4S2 and a molecular weight of 561.75 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide
PubChem CID142522542
Molecular FormulaC28H36FN3O4S2
Molecular Weight561.75 g/mol
Exact Mass561.21
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide
SMILESCOc1ccc(CNS(=O)(=NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c2ncc(C(C)(C)O)s2)cc1
InChIInChI=1S/C28H36FN3O4S2/c1-17(2)22-12-20(29)13-23(18(3)4)24(22)14-26(33)32-38(35,27-30-16-25(37-27)28(5,6)34)31-15-19-8-10-21(36-7)11-9-19/h8-13,16-18,34H,14-15H2,1-7H3,(H,31,32,33,35)
InChIKeyCPDGWAOBZARLLS-UHFFFAOYSA-N
XLogP6.07
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide (CID 142522542) is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide is COc1ccc(CNS(=O)(=NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c2ncc(C(C)(C)O)s2)cc1.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide?
The InChIKey is CPDGWAOBZARLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4S2/c1-17(2)22-12-20(29)13-23(18(3)4)24(22)14-26(33)32-38(35,27-30-16-25(37-27)28(5,6)34)31-15-19-8-10-21(36-7)11-9-19/h8-13,16-18,34H,14-15H2,1-7H3,(H,31,32,33,35).
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide?
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide has a molecular weight of 561.75 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-[(4-methoxyphenyl)methylamino]-oxo-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 142522542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).