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

C20H18ClN3O4S — CID 3140021

IUPACmethyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1
InChIInChI=1S/C20H18ClN3O4S/c1-24-17(25)11-16(18(26)23-15-6-4-3-5-14(15)21)29-20(24)22-13-9-7-12(8-10-13)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,23,26)/b22-20-
InChIKeyFCTNYSAXMJWLSP-XDOYNYLZSA-N
MW431.90 g/mol
LogP3.72
Rot. Bonds4

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

methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 3140021) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID3140021
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Namemethyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1
InChIInChI=1S/C20H18ClN3O4S/c1-24-17(25)11-16(18(26)23-15-6-4-3-5-14(15)21)29-20(24)22-13-9-7-12(8-10-13)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,23,26)/b22-20-
InChIKeyFCTNYSAXMJWLSP-XDOYNYLZSA-N
XLogP3.72
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-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-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4183775
(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(2-chlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1043728
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-[(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
methyl 4-[[(5S)-5-[2-(2-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242632
methyl 4-[[(6R)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039402
(6S)-N-(2-fluorophenyl)-2-(4-iodophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114407
(6R)-3-methyl-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 699214
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5113036
methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25322788
N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4061211

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 3140021) is methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1.
What is the InChIKey of methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is FCTNYSAXMJWLSP-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-24-17(25)11-16(18(26)23-15-6-4-3-5-14(15)21)29-20(24)22-13-9-7-12(8-10-13)19(27)28-2/h3-10,16H,11H2,1-2H3,(H,23,26)/b22-20-.
What are the key properties of methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 431.90 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(2-chlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 3140021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).