propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate

C18H18ClNO3S — CID 3000966

IUPACpropan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate
SMILESCOc1ccccc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C18H18ClNO3S/c1-11(2)23-18(21)14-10-12(8-9-15(14)19)20-17(24)13-6-4-5-7-16(13)22-3/h4-11H,1-3H3,(H,20,24)
InChIKeyOTVGDQVFWSJIHT-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.70
Rot. Bonds5

About propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate

propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate (PubChem CID 3000966) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate
PubChem CID3000966
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Namepropan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate
SMILESCOc1ccccc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1
InChIInChI=1S/C18H18ClNO3S/c1-11(2)23-18(21)14-10-12(8-9-15(14)19)20-17(24)13-6-4-5-7-16(13)22-3/h4-11H,1-3H3,(H,20,24)
InChIKeyOTVGDQVFWSJIHT-UHFFFAOYSA-N
XLogP4.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

UC-38
CID 3000477
1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate
CID 1385
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 2-methylpropyl ester
CID 3000903
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, cyclopropylmethyl ester
CID 3000930
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 2,2,2-trifluoroethyl ester
CID 3000932
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, 1-methylethyl ester
CID 3000941
3-Furancarbothioamide, N-(4-chloro-3-((1,1-dimethylethoxy)methyl)phenyl)-2-methyl-
CID 3000947
2-Chloro-5-((1-(2-methyl-furan-3-yl)methanethioyl)amino)benzoic acid, 1-cyclopropylethyl ester
CID 3000950
Benzoic acid, 2-chloro-5-(((2-methyl-3-furanyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000960
Cyclopentyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
CID 3000967
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
N-(4-Chloro-3-trifluoromethyl-phenyl)-2-ethoxy-benzamide
CID 729859

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate (CID 3000966) is propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate is COc1ccccc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate?
The InChIKey is OTVGDQVFWSJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-11(2)23-18(21)14-10-12(8-9-15(14)19)20-17(24)13-6-4-5-7-16(13)22-3/h4-11H,1-3H3,(H,20,24).
What are the key properties of propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate?
propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate has a molecular weight of 363.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[(2-methoxybenzenecarbothioyl)amino]benzoate is sourced from PubChem (CID 3000966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).