ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C28H26FN3O5S — CID 98062633

IUPACethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3F)S2)cc1
InChIInChI=1S/C28H26FN3O5S/c1-3-37-27(35)19-10-12-20(13-11-19)30-26(34)24-16-25(33)32(17-18-8-14-21(36-2)15-9-18)28(38-24)31-23-7-5-4-6-22(23)29/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)/b31-28-/t24-/m0/s1
InChIKeyGVRXIVOXIDOSLN-UCSRTCPSSA-N
MW535.60 g/mol
LogP5.17
Rot. Bonds8

About ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 98062633) has the molecular formula C28H26FN3O5S and a molecular weight of 535.60 g/mol. Its IUPAC name is ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID98062633
Molecular FormulaC28H26FN3O5S
Molecular Weight535.60 g/mol
Exact Mass535.16
IUPAC Nameethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3F)S2)cc1
InChIInChI=1S/C28H26FN3O5S/c1-3-37-27(35)19-10-12-20(13-11-19)30-26(34)24-16-25(33)32(17-18-8-14-21(36-2)15-9-18)28(38-24)31-23-7-5-4-6-22(23)29/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)/b31-28-/t24-/m0/s1
InChIKeyGVRXIVOXIDOSLN-UCSRTCPSSA-N
XLogP5.17
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98060607
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370
ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435804
(6S)-2-(2-fluorophenyl)imino-N-(2-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 40938604
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4232702
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3478988
ethyl 4-[[3-[2-(4-chlorophenyl)ethyl]-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3298180
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-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805
ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3955921

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 98062633) is ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccccc3F)S2)cc1.
What is the InChIKey of ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is GVRXIVOXIDOSLN-UCSRTCPSSA-N. The full InChI is InChI=1S/C28H26FN3O5S/c1-3-37-27(35)19-10-12-20(13-11-19)30-26(34)24-16-25(33)32(17-18-8-14-21(36-2)15-9-18)28(38-24)31-23-7-5-4-6-22(23)29/h4-15,24H,3,16-17H2,1-2H3,(H,30,34)/b31-28-/t24-/m0/s1.
What are the key properties of ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 535.60 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6S)-2-(2-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 98062633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).