(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one

C16H19N3O6S — CID 139236973

IUPAC(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
SMILES[H]/N=C1/NC(=O)[C@H]2[C@@H](S1)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)CO)N2C(=O)c1ccccc1
InChIInChI=1S/C16H19N3O6S/c17-16-18-14(24)10-13(26-16)12(23)11(22)9(8(21)6-20)19(10)15(25)7-4-2-1-3-5-7/h1-5,8-13,20-23H,6H2,(H2,17,18,24)/t8-,9+,10+,11+,12-,13+/m0/s1
InChIKeyXLRHRPTVIMHAJU-ZSIRSIGDSA-N
MW381.41 g/mol
LogP-1.88
Rot. Bonds3

About (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one

(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one (PubChem CID 139236973) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one.

Molecular Properties

Compound Name(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
PubChem CID139236973
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
SMILES[H]/N=C1/NC(=O)[C@H]2[C@@H](S1)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)CO)N2C(=O)c1ccccc1
InChIInChI=1S/C16H19N3O6S/c17-16-18-14(24)10-13(26-16)12(23)11(22)9(8(21)6-20)19(10)15(25)7-4-2-1-3-5-7/h1-5,8-13,20-23H,6H2,(H2,17,18,24)/t8-,9+,10+,11+,12-,13+/m0/s1
InChIKeyXLRHRPTVIMHAJU-ZSIRSIGDSA-N
XLogP-1.88
TPSA154.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.41
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
The IUPAC name of (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one (CID 139236973) is (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one.
What is the SMILES notation for (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
The canonical SMILES for (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one is [H]/N=C1/NC(=O)[C@H]2[C@@H](S1)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)CO)N2C(=O)c1ccccc1.
What is the InChIKey of (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
The InChIKey is XLRHRPTVIMHAJU-ZSIRSIGDSA-N. The full InChI is InChI=1S/C16H19N3O6S/c17-16-18-14(24)10-13(26-16)12(23)11(22)9(8(21)6-20)19(10)15(25)7-4-2-1-3-5-7/h1-5,8-13,20-23H,6H2,(H2,17,18,24)/t8-,9+,10+,11+,12-,13+/m0/s1.
What are the key properties of (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one has a molecular weight of 381.41 g/mol, XLogP of -1.88, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one is sourced from PubChem (CID 139236973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).