2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate

C19H20N3O4S- — CID 9242984

IUPAC2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate
SMILESCOc1ccc(/C(C)=N\NC(=O)Nc2ccccc2)cc1CSCC(=O)[O-]
InChIInChI=1S/C19H21N3O4S/c1-13(21-22-19(25)20-16-6-4-3-5-7-16)14-8-9-17(26-2)15(10-14)11-27-12-18(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,22,25)/p-1/b21-13-
InChIKeyDFLXUTHGDUGGQU-BKUYFWCQSA-M
MW386.45 g/mol
LogP2.22
Rot. Bonds8

About 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate

2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate (PubChem CID 9242984) has the molecular formula C19H20N3O4S- and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate
PubChem CID9242984
Molecular FormulaC19H20N3O4S-
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate
SMILESCOc1ccc(/C(C)=N\NC(=O)Nc2ccccc2)cc1CSCC(=O)[O-]
InChIInChI=1S/C19H21N3O4S/c1-13(21-22-19(25)20-16-6-4-3-5-7-16)14-8-9-17(26-2)15(10-14)11-27-12-18(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,22,25)/p-1/b21-13-
InChIKeyDFLXUTHGDUGGQU-BKUYFWCQSA-M
XLogP2.22
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(Z)-1-phenylethylideneamino]urea
CID 5407235
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-N-phenylacetamide
CID 8968994
1-phenyl-3-[(E)-1-(4-phenylphenyl)ethylideneamino]urea
CID 5375904
2-[2-methoxy-5-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]phenyl]acetate
CID 9351645
1-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3-phenylurea
CID 9241529
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
2-hydroxy-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]benzamide
CID 4521127
2-[[2-methoxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7504593
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 8574543
4-[[2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetyl]amino]benzamide
CID 8966272
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate?
The IUPAC name of 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate (CID 9242984) is 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate?
The canonical SMILES for 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate is COc1ccc(/C(C)=N\NC(=O)Nc2ccccc2)cc1CSCC(=O)[O-].
What is the InChIKey of 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate?
The InChIKey is DFLXUTHGDUGGQU-BKUYFWCQSA-M. The full InChI is InChI=1S/C19H21N3O4S/c1-13(21-22-19(25)20-16-6-4-3-5-7-16)14-8-9-17(26-2)15(10-14)11-27-12-18(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,22,25)/p-1/b21-13-.
What are the key properties of 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate?
2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate has a molecular weight of 386.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(Z)-C-methyl-N-(phenylcarbamoylamino)carbonimidoyl]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 9242984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).