propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate

C17H21ClN2O4S — CID 57044523

IUPACpropan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate
SMILESCCOC(=O)CC(C)=NC(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C17H21ClN2O4S/c1-5-23-15(21)8-11(4)19-17(25)20-12-6-7-14(18)13(9-12)16(22)24-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,20,25)
InChIKeyVBQQFLNKTYNEST-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.02
Rot. Bonds6

About propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate

propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate (PubChem CID 57044523) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate
PubChem CID57044523
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Namepropan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate
SMILESCCOC(=O)CC(C)=NC(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C17H21ClN2O4S/c1-5-23-15(21)8-11(4)19-17(25)20-12-6-7-14(18)13(9-12)16(22)24-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,20,25)
InChIKeyVBQQFLNKTYNEST-UHFFFAOYSA-N
XLogP4.02
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
CID 3000992
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
2-trimethylsilylethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
CID 3001535
propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
CID 3005976
propan-2-yl 5-[(2-bromobenzoyl)amino]-2-chlorobenzoate
CID 507322
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806
propan-2-yl 2-chloro-5-[[2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]acetyl]amino]benzoate
CID 50974626
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770740
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
CID 100731504
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
CID 100589294
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate (CID 57044523) is propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate is CCOC(=O)CC(C)=NC(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate?
The InChIKey is VBQQFLNKTYNEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-5-23-15(21)8-11(4)19-17(25)20-12-6-7-14(18)13(9-12)16(22)24-10(2)3/h6-7,9-10H,5,8H2,1-4H3,(H,20,25).
What are the key properties of propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate?
propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate has a molecular weight of 384.89 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[(4-ethoxy-4-oxobutan-2-ylidene)carbamothioylamino]benzoate is sourced from PubChem (CID 57044523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).