methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C21H20ClN3O4S — CID 1128885

IUPACmethyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-3-25-18(26)12-17(19(27)23-16-6-4-5-14(22)11-16)30-21(25)24-15-9-7-13(8-10-15)20(28)29-2/h4-11,17H,3,12H2,1-2H3,(H,23,27)/b24-21-/t17-/m0/s1
InChIKeyDMUWZDLKVFURED-JOGXUEJDSA-N
MW445.93 g/mol
LogP4.11
Rot. Bonds5

About methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 1128885) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID1128885
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Namemethyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-3-25-18(26)12-17(19(27)23-16-6-4-5-14(22)11-16)30-21(25)24-15-9-7-13(8-10-15)20(28)29-2/h4-11,17H,3,12H2,1-2H3,(H,23,27)/b24-21-/t17-/m0/s1
InChIKeyDMUWZDLKVFURED-JOGXUEJDSA-N
XLogP4.11
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5113036
methyl 4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
methyl 4-[[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4126418
4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5180966
(6S)-2-(3,5-dichlorophenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 1213047
(6R)-N-(3-chlorophenyl)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazinane-6-carboxamide
CID 699155
methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4084312
4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140631
N-(3-chlorophenyl)-2-(4-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3595987
methyl 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039387
(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-ethyl-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 25305939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 1128885) is methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is DMUWZDLKVFURED-JOGXUEJDSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-3-25-18(26)12-17(19(27)23-16-6-4-5-14(22)11-16)30-21(25)24-15-9-7-13(8-10-15)20(28)29-2/h4-11,17H,3,12H2,1-2H3,(H,23,27)/b24-21-/t17-/m0/s1.
What are the key properties of methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 445.93 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 1128885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).