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

C13H12N4O5S2 — CID 41145429

IUPAC(3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESNc1cc(=O)n2c(n1)SC[C@H]2CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O5S2/c14-11-5-12(18)16-9(6-23-13(16)15-11)7-24(21,22)10-3-1-8(2-4-10)17(19)20/h1-5,9H,6-7,14H2/t9-/m0/s1
InChIKeyRCZJZIZQWWXEKZ-VIFPVBQESA-N
MW368.40 g/mol
LogP0.85
Rot. Bonds4

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

(3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 41145429) has the molecular formula C13H12N4O5S2 and a molecular weight of 368.40 g/mol. Its IUPAC name is (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name(3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID41145429
Molecular FormulaC13H12N4O5S2
Molecular Weight368.40 g/mol
Exact Mass368.02
IUPAC Name(3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESNc1cc(=O)n2c(n1)SC[C@H]2CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O5S2/c14-11-5-12(18)16-9(6-23-13(16)15-11)7-24(21,22)10-3-1-8(2-4-10)17(19)20/h1-5,9H,6-7,14H2/t9-/m0/s1
InChIKeyRCZJZIZQWWXEKZ-VIFPVBQESA-N
XLogP0.85
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-7-amino-3-[(4-tert-butylphenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51601618
(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 41145435
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768724
(12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
CID 39835890
4-amino-1-(4-nitrophenyl)sulfonylpyrimidin-2-one
CID 68730723
(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125451132
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]-1,3-benzothiazole
CID 97178062
4-[(4-methylphenyl)sulfonylmethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 141046498
4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one
CID 75454434
(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 99854037

Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 41145429) is (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Nc1cc(=O)n2c(n1)SC[C@H]2CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RCZJZIZQWWXEKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12N4O5S2/c14-11-5-12(18)16-9(6-23-13(16)15-11)7-24(21,22)10-3-1-8(2-4-10)17(19)20/h1-5,9H,6-7,14H2/t9-/m0/s1.
What are the key properties of (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
(3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 368.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 41145429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).