2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride

C19H14ClNO3S — CID 2801962

IUPAC2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride
SMILESCN1C(=O)c2cccc3cccc(c23)[S+]1c1ccccc1C(=O)O.[Cl-]
InChIInChI=1S/C19H13NO3S.ClH/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23;/h2-11H,1H3;1H
InChIKeyXDTUTHKKXUNVBG-UHFFFAOYSA-N
MW371.85 g/mol
LogP0.58
Rot. Bonds2

About 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride

2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride (PubChem CID 2801962) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride.

Molecular Properties

Compound Name2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride
PubChem CID2801962
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride
SMILESCN1C(=O)c2cccc3cccc(c23)[S+]1c1ccccc1C(=O)O.[Cl-]
InChIInChI=1S/C19H13NO3S.ClH/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23;/h2-11H,1H3;1H
InChIKeyXDTUTHKKXUNVBG-UHFFFAOYSA-N
XLogP0.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]thio]benzoic acid
CID 3114900
8-[2-(Methylcarbamoyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
CID 2801918
2-({8-[(Methylamino)carbonyl]-1-naphthyl}thio)benzoic acid
CID 2801916
8-[2-(Methylcarbamoyl)phenyl]sulfinylnaphthalene-1-carboxylic acid
CID 2801939
3-Methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,1'-2,1lambda4-benzoxathiole]-3',4-dione
CID 2801958
2-Methylspiro[1,2-benzothiazole-1,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,4'-dione
CID 2801959
3-Methylspiro[2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-4,4'-dione
CID 2801960
8-(2-Methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride
CID 2801964
8-(2-Methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid
CID 2801965
2-Chloro-3-methyl-2-phenyl-2lambda4-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
CID 5255064
Benzothioxanthene dicarboxylic acid imide
CID 129733742
Methyl 2-[8-(methylcarbamoyl)naphthalen-1-yl]sulfanylbenzoate
CID 2801917

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride?
The IUPAC name of 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride (CID 2801962) is 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride.
What is the SMILES notation for 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride?
The canonical SMILES for 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride is CN1C(=O)c2cccc3cccc(c23)[S+]1c1ccccc1C(=O)O.[Cl-].
What is the InChIKey of 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride?
The InChIKey is XDTUTHKKXUNVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S.ClH/c1-20-18(21)14-9-4-6-12-7-5-11-16(17(12)14)24(20)15-10-3-2-8-13(15)19(22)23;/h2-11H,1H3;1H.
What are the key properties of 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride?
2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride has a molecular weight of 371.85 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-oxo-2-thionia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)benzoic acid chloride is sourced from PubChem (CID 2801962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).