methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C20H17Cl2N3O4S — CID 4183775

IUPACmethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2C)cc1
InChIInChI=1S/C20H17Cl2N3O4S/c1-25-17(26)10-16(18(27)23-15-8-12(21)7-13(22)9-15)30-20(25)24-14-5-3-11(4-6-14)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,27)/b24-20-
InChIKeyRPDVPWANSVVADY-GFMRDNFCSA-N
MW466.35 g/mol
LogP4.37
Rot. Bonds4

About methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 4183775) has the molecular formula C20H17Cl2N3O4S and a molecular weight of 466.35 g/mol. Its IUPAC name is methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID4183775
Molecular FormulaC20H17Cl2N3O4S
Molecular Weight466.35 g/mol
Exact Mass465.03
IUPAC Namemethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2C)cc1
InChIInChI=1S/C20H17Cl2N3O4S/c1-25-17(26)10-16(18(27)23-15-8-12(21)7-13(22)9-15)30-20(25)24-14-5-3-11(4-6-14)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,27)/b24-20-
InChIKeyRPDVPWANSVVADY-GFMRDNFCSA-N
XLogP4.37
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1114434
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5113036
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3140021
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
4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039402
methyl 4-[[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4126418
(6R)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114298
methyl 4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 1128885
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 4183775) is methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2C)cc1.
What is the InChIKey of methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is RPDVPWANSVVADY-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S/c1-25-17(26)10-16(18(27)23-15-8-12(21)7-13(22)9-15)30-20(25)24-14-5-3-11(4-6-14)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,27)/b24-20-.
What are the key properties of methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 466.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 4183775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).