(3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H21N3O3S2 — CID 51601618

IUPAC(3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)C[C@@H]2CSc3nc(N)cc(=O)n32)cc1
InChIInChI=1S/C17H21N3O3S2/c1-17(2,3)11-4-6-13(7-5-11)25(22,23)10-12-9-24-16-19-14(18)8-15(21)20(12)16/h4-8,12H,9-10,18H2,1-3H3/t12-/m0/s1
InChIKeyDOQGQTBHCMVMDY-LBPRGKRZSA-N
MW379.51 g/mol
LogP2.24
Rot. Bonds3

About (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one

(3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 51601618) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name(3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID51601618
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name(3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)C[C@@H]2CSc3nc(N)cc(=O)n32)cc1
InChIInChI=1S/C17H21N3O3S2/c1-17(2,3)11-4-6-13(7-5-11)25(22,23)10-12-9-24-16-19-14(18)8-15(21)20(12)16/h4-8,12H,9-10,18H2,1-3H3/t12-/m0/s1
InChIKeyDOQGQTBHCMVMDY-LBPRGKRZSA-N
XLogP2.24
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 51601618) is (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC(C)(C)c1ccc(S(=O)(=O)C[C@@H]2CSc3nc(N)cc(=O)n32)cc1.
What is the InChIKey of (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DOQGQTBHCMVMDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-17(2,3)11-4-6-13(7-5-11)25(22,23)10-12-9-24-16-19-14(18)8-15(21)20(12)16/h4-8,12H,9-10,18H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
(3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 379.51 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 51601618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).