4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C29H27N3O7S — CID 98060607

IUPAC4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H27N3O7S/c1-3-39-28(37)20-8-12-22(13-9-20)31-29-32(17-18-4-14-23(38-2)15-5-18)25(33)16-24(40-29)26(34)30-21-10-6-19(7-11-21)27(35)36/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)(H,35,36)/b31-29-/t24-/m1/s1
InChIKeyNBGXVNJSTQNBBC-ZDESHFQZSA-N
MW561.62 g/mol
LogP4.73
Rot. Bonds9

About 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 98060607) has the molecular formula C29H27N3O7S and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID98060607
Molecular FormulaC29H27N3O7S
Molecular Weight561.62 g/mol
Exact Mass561.16
IUPAC Name4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H27N3O7S/c1-3-39-28(37)20-8-12-22(13-9-20)31-29-32(17-18-4-14-23(38-2)15-5-18)25(33)16-24(40-29)26(34)30-21-10-6-19(7-11-21)27(35)36/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)(H,35,36)/b31-29-/t24-/m1/s1
InChIKeyNBGXVNJSTQNBBC-ZDESHFQZSA-N
XLogP4.73
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435804
methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4232702
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3478988
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4097952
ethyl 4-[[3-[2-(4-chlorophenyl)ethyl]-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3298180
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062633
ethyl 4-[[(6R)-3-[(3,4-dimethoxyphenyl)methyl]-6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 98063118
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 98060607) is 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is NBGXVNJSTQNBBC-ZDESHFQZSA-N. The full InChI is InChI=1S/C29H27N3O7S/c1-3-39-28(37)20-8-12-22(13-9-20)31-29-32(17-18-4-14-23(38-2)15-5-18)25(33)16-24(40-29)26(34)30-21-10-6-19(7-11-21)27(35)36/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)(H,35,36)/b31-29-/t24-/m1/s1.
What are the key properties of 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 561.62 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 98060607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).