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

C16H18ClNO4S — CID 1385

IUPACpropan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
SMILESCC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1
InChIInChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyFMQGUMRNTBJHEA-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.84
Rot. Bonds4

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

propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate (PubChem CID 1385) has the molecular formula C16H18ClNO4S and a molecular weight of 355.84 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
PubChem CID1385
Molecular FormulaC16H18ClNO4S
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Namepropan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
SMILESCC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1
InChIInChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyFMQGUMRNTBJHEA-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

UC-38
CID 3000477
Benzoic acid, 2-chloro-5-((3-thienylthioxomethyl)amino)-, cyclohexyl ester
CID 3000949
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
2-(2-Chlorophenyl)-2-oxoethyl 3-(acetylamino)benzoate
CID 902717
4-{[4-Chloro-3-(ethoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid
CID 2177557
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-(((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
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate (CID 1385) is propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate is CC1=C(C(=O)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-carbonyl)amino]benzoate?
The InChIKey is FMQGUMRNTBJHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19).
What are the key properties of propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate?
propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate has a molecular weight of 355.84 g/mol, XLogP of 3.84, 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-carbonyl)amino]benzoate is sourced from PubChem (CID 1385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).