(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate

C17H14ClN3O3S — CID 7821312

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H14ClN3O3S/c1-11(25-13-8-6-12(18)7-9-13)17(23)24-10-21-16(22)14-4-2-3-5-15(14)19-20-21/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyUJNODJRKZBBQMO-NSHDSACASA-N
MW375.84 g/mol
LogP3.13
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821312) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821312
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H14ClN3O3S/c1-11(25-13-8-6-12(18)7-9-13)17(23)24-10-21-16(22)14-4-2-3-5-15(14)19-20-21/h2-9,11H,10H2,1H3/t11-/m0/s1
InChIKeyUJNODJRKZBBQMO-NSHDSACASA-N
XLogP3.13
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821280
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 4040828
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 4816410
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16571227
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2125037
(2S)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 56761930

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821312) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate is C[C@H](Sc1ccc(Cl)cc1)C(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is UJNODJRKZBBQMO-NSHDSACASA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-11(25-13-8-6-12(18)7-9-13)17(23)24-10-21-16(22)14-4-2-3-5-15(14)19-20-21/h2-9,11H,10H2,1H3/t11-/m0/s1.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 375.84 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).