methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C20H17Cl2N3O5S — CID 1114434

IUPACmethyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)cc1
InChIInChI=1S/C20H17Cl2N3O5S/c1-25-16(26)9-15(18(28)23-11-5-3-10(4-6-11)19(29)30-2)31-20(25)24-12-7-13(21)17(27)14(22)8-12/h3-8,15,27H,9H2,1-2H3,(H,23,28)/b24-20-/t15-/m1/s1
InChIKeyOPUIPQPAYAOJIT-SXDATVTGSA-N
MW482.35 g/mol
LogP4.08
Rot. Bonds4

About methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 1114434) has the molecular formula C20H17Cl2N3O5S and a molecular weight of 482.35 g/mol. Its IUPAC name is methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID1114434
Molecular FormulaC20H17Cl2N3O5S
Molecular Weight482.35 g/mol
Exact Mass481.03
IUPAC Namemethyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)cc1
InChIInChI=1S/C20H17Cl2N3O5S/c1-25-16(26)9-15(18(28)23-11-5-3-10(4-6-11)19(29)30-2)31-20(25)24-12-7-13(21)17(27)14(22)8-12/h3-8,15,27H,9H2,1-2H3,(H,23,28)/b24-20-/t15-/m1/s1
InChIKeyOPUIPQPAYAOJIT-SXDATVTGSA-N
XLogP4.08
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6R)-N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1039360
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4183775
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3139953
methyl 4-[[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4089654
2-(3,5-dichloro-4-hydroxyphenyl)imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4057517
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3140021
methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039402
4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5180966
methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25322788
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
methyl 4-[[2-[(5S)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41242546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 1114434) is methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)cc1.
What is the InChIKey of methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is OPUIPQPAYAOJIT-SXDATVTGSA-N. The full InChI is InChI=1S/C20H17Cl2N3O5S/c1-25-16(26)9-15(18(28)23-11-5-3-10(4-6-11)19(29)30-2)31-20(25)24-12-7-13(21)17(27)14(22)8-12/h3-8,15,27H,9H2,1-2H3,(H,23,28)/b24-20-/t15-/m1/s1.
What are the key properties of methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 482.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 1114434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).