propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate

C16H18ClNO3S2 — CID 3001024

IUPACpropan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate
SMILESCC1=C(C(=S)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1
InChIInChI=1S/C16H18ClNO3S2/c1-9(2)21-16(19)12-8-11(4-5-13(12)17)18-15(22)14-10(3)20-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)
InChIKeyCZDOLCFOGDUISK-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.64
Rot. Bonds4

About propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate

propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate (PubChem CID 3001024) has the molecular formula C16H18ClNO3S2 and a molecular weight of 371.91 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate
PubChem CID3001024
Molecular FormulaC16H18ClNO3S2
Molecular Weight371.91 g/mol
Exact Mass371.04
IUPAC Namepropan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate
SMILESCC1=C(C(=S)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1
InChIInChI=1S/C16H18ClNO3S2/c1-9(2)21-16(19)12-8-11(4-5-13(12)17)18-15(22)14-10(3)20-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)
InChIKeyCZDOLCFOGDUISK-UHFFFAOYSA-N
XLogP4.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate with MolForge

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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-((3-thienylthioxomethyl)amino)-, cyclohexyl ester
CID 3000949
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 3000898
Benzoic acid, 2-chloro-5-(((2-methoxyphenyl)thioxomethyl)amino)-, 1-methylethyl ester
CID 3000966
Benzoic acid, 2-chloro-5-(((2-fluorophenyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000975
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-methylpropyl ester
CID 3001520
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, ethyl ester
CID 3001521
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, cyclopropylmethyl ester
CID 3001529
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, cyclopentyl ester
CID 3001537
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 3001552

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate (CID 3001024) is propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate is CC1=C(C(=S)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1.
What is the InChIKey of propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate?
The InChIKey is CZDOLCFOGDUISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S2/c1-9(2)21-16(19)12-8-11(4-5-13(12)17)18-15(22)14-10(3)20-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,22).
What are the key properties of propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate?
propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate has a molecular weight of 371.91 g/mol, XLogP of 4.64, 4 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-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate is sourced from PubChem (CID 3001024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).