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

C30H30ClN3O5S — CID 5142716

IUPACethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3Cl)/C(=N/c3ccc(C(=O)OCC)cc3)S2)cc1
InChIInChI=1S/C30H30ClN3O5S/c1-3-17-39-24-15-13-22(14-16-24)32-28(36)26-18-27(35)34(19-21-7-5-6-8-25(21)31)30(40-26)33-23-11-9-20(10-12-23)29(37)38-4-2/h5-16,26H,3-4,17-19H2,1-2H3,(H,32,36)/b33-30-
InChIKeyHNPLAQPEHZFZIN-MEIHLTSWSA-N
MW580.11 g/mol
LogP6.47
Rot. Bonds10

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

ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 5142716) has the molecular formula C30H30ClN3O5S and a molecular weight of 580.11 g/mol. Its IUPAC name is ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID5142716
Molecular FormulaC30H30ClN3O5S
Molecular Weight580.11 g/mol
Exact Mass579.16
IUPAC Nameethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3Cl)/C(=N/c3ccc(C(=O)OCC)cc3)S2)cc1
InChIInChI=1S/C30H30ClN3O5S/c1-3-17-39-24-15-13-22(14-16-24)32-28(36)26-18-27(35)34(19-21-7-5-6-8-25(21)31)30(40-26)33-23-11-9-20(10-12-23)29(37)38-4-2/h5-16,26H,3-4,17-19H2,1-2H3,(H,32,36)/b33-30-
InChIKeyHNPLAQPEHZFZIN-MEIHLTSWSA-N
XLogP6.47
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.11
LogP ≤ 56.47
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

ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5019937
ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3955921
ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
3-benzyl-2-(4-chlorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4255653
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 98062998
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805
4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98060607
(6S)-3-benzyl-2-(4-fluorophenyl)imino-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 40884637
3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4060932
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate (CID 5142716) is ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate is CCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3Cl)/C(=N/c3ccc(C(=O)OCC)cc3)S2)cc1.
What is the InChIKey of ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is HNPLAQPEHZFZIN-MEIHLTSWSA-N. The full InChI is InChI=1S/C30H30ClN3O5S/c1-3-17-39-24-15-13-22(14-16-24)32-28(36)26-18-27(35)34(19-21-7-5-6-8-25(21)31)30(40-26)33-23-11-9-20(10-12-23)29(37)38-4-2/h5-16,26H,3-4,17-19H2,1-2H3,(H,32,36)/b33-30-.
What are the key properties of ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate?
ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 580.11 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(2-chlorophenyl)methyl]-4-oxo-6-[(4-propoxyphenyl)carbamoyl]-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 5142716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).