5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

C28H33FN2O3S2 — CID 87972554

IUPAC5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(F)ccc1CCC1(C(C)C)CC(O)=C(Sc2cc3sc(N)nc3cc2C(C)(C)C)C(=O)O1
InChIInChI=1S/C28H33FN2O3S2/c1-15(2)28(10-9-17-7-8-18(29)11-16(17)3)14-21(32)24(25(33)34-28)35-22-13-23-20(31-26(30)36-23)12-19(22)27(4,5)6/h7-8,11-13,15,32H,9-10,14H2,1-6H3,(H2,30,31)
InChIKeyMBPXYHHREOGCME-UHFFFAOYSA-N
MW528.72 g/mol
LogP7.46
Rot. Bonds6

About 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one (PubChem CID 87972554) has the molecular formula C28H33FN2O3S2 and a molecular weight of 528.72 g/mol. Its IUPAC name is 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
PubChem CID87972554
Molecular FormulaC28H33FN2O3S2
Molecular Weight528.72 g/mol
Exact Mass528.19
IUPAC Name5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(F)ccc1CCC1(C(C)C)CC(O)=C(Sc2cc3sc(N)nc3cc2C(C)(C)C)C(=O)O1
InChIInChI=1S/C28H33FN2O3S2/c1-15(2)28(10-9-17-7-8-18(29)11-16(17)3)14-21(32)24(25(33)34-28)35-22-13-23-20(31-26(30)36-23)12-19(22)27(4,5)6/h7-8,11-13,15,32H,9-10,14H2,1-6H3,(H2,30,31)
InChIKeyMBPXYHHREOGCME-UHFFFAOYSA-N
XLogP7.46
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one (CID 87972554) is 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one is Cc1cc(F)ccc1CCC1(C(C)C)CC(O)=C(Sc2cc3sc(N)nc3cc2C(C)(C)C)C(=O)O1.
What is the InChIKey of 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is MBPXYHHREOGCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S2/c1-15(2)28(10-9-17-7-8-18(29)11-16(17)3)14-21(32)24(25(33)34-28)35-22-13-23-20(31-26(30)36-23)12-19(22)27(4,5)6/h7-8,11-13,15,32H,9-10,14H2,1-6H3,(H2,30,31).
What are the key properties of 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one?
5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 528.72 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-2-[2-(4-fluoro-2-methylphenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 87972554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).