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

C23H25N3O7S — CID 139236975

IUPAC(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
SMILESCOc1ccc(/N=C2/NC(=O)[C@H]3[C@@H](S2)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)CO)N3C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25N3O7S/c1-33-14-9-7-13(8-10-14)24-23-25-21(31)17-20(34-23)19(30)18(29)16(15(28)11-27)26(17)22(32)12-5-3-2-4-6-12/h2-10,15-20,27-30H,11H2,1H3,(H,24,25,31)/t15-,16+,17+,18+,19-,20+/m0/s1
InChIKeySDRWVKKNHMQMCB-GPBSYSOESA-N
MW487.53 g/mol
LogP-0.12
Rot. Bonds5

About (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-(4-methoxyphenyl)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-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one (PubChem CID 139236975) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-(4-methoxyphenyl)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-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
PubChem CID139236975
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name(4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
SMILESCOc1ccc(/N=C2/NC(=O)[C@H]3[C@@H](S2)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)CO)N3C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25N3O7S/c1-33-14-9-7-13(8-10-14)24-23-25-21(31)17-20(34-23)19(30)18(29)16(15(28)11-27)26(17)22(32)12-5-3-2-4-6-12/h2-10,15-20,27-30H,11H2,1H3,(H,24,25,31)/t15-,16+,17+,18+,19-,20+/m0/s1
InChIKeySDRWVKKNHMQMCB-GPBSYSOESA-N
XLogP-0.12
TPSA151.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one with MolForge

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Related Compounds

(4aS,6R,7R,8S,8aR)-5-benzoyl-7,8-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one
CID 139236969
(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
2-(4-methoxyphenyl)imino-5-propan-2-yl-1,3-thiazolidin-4-one
CID 137292283
(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one
CID 136827372
(5R)-2-(4-ethoxyphenyl)imino-5-phenacyl-1,3-thiazolidin-4-one
CID 135856685
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
N-(2-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691624
4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135816491
2-(4-fluorophenyl)imino-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135455198
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691883
5-(2,5-dimethoxyphenyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 137083057
N-(4-methoxyphenyl)-2-[(5S)-4-oxo-2-(4-sulfamoylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 135812668

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-(4-methoxyphenyl)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-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one (CID 139236975) is (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one is COc1ccc(/N=C2/NC(=O)[C@H]3[C@@H](S2)[C@@H](O)[C@H](O)[C@@H]([C@@H](O)CO)N3C(=O)c2ccccc2)cc1.
What is the InChIKey of (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one?
The InChIKey is SDRWVKKNHMQMCB-GPBSYSOESA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-33-14-9-7-13(8-10-14)24-23-25-21(31)17-20(34-23)19(30)18(29)16(15(28)11-27)26(17)22(32)12-5-3-2-4-6-12/h2-10,15-20,27-30H,11H2,1H3,(H,24,25,31)/t15-,16+,17+,18+,19-,20+/m0/s1.
What are the key properties of (4aS,6R,7R,8S,8aR)-5-benzoyl-6-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-2-(4-methoxyphenyl)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-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one has a molecular weight of 487.53 g/mol, XLogP of -0.12, 5 rotatable bonds, 5 hydrogen bond donors, and 9 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-(4-methoxyphenyl)imino-6,7,8,8a-tetrahydro-4aH-pyrido[2,3-e][1,3]thiazin-4-one is sourced from PubChem (CID 139236975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).