8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride

C19H14ClNO3S — CID 2801964

IUPAC8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride
SMILESCn1c(=O)c2ccccc2[s+]1-c1cccc2cccc(C(=O)O)c12.[Cl-]
InChIInChI=1S/C19H13NO3S.ClH/c1-20-18(21)13-8-2-3-10-15(13)24(20)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23;/h2-11H,1H3;1H
InChIKeyKZQSVTULOFETTN-UHFFFAOYSA-N
MW371.85 g/mol
LogP1.13
Rot. Bonds2

About 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride

8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride (PubChem CID 2801964) has the molecular formula C19H14ClNO3S and a molecular weight of 371.85 g/mol. Its IUPAC name is 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride.

Molecular Properties

Compound Name8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride
PubChem CID2801964
Molecular FormulaC19H14ClNO3S
Molecular Weight371.85 g/mol
Exact Mass371.04
IUPAC Name8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride
SMILESCn1c(=O)c2ccccc2[s+]1-c1cccc2cccc(C(=O)O)c12.[Cl-]
InChIInChI=1S/C19H13NO3S.ClH/c1-20-18(21)13-8-2-3-10-15(13)24(20)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23;/h2-11H,1H3;1H
InChIKeyKZQSVTULOFETTN-UHFFFAOYSA-N
XLogP1.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride?
The IUPAC name of 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride (CID 2801964) is 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride.
What is the SMILES notation for 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride?
The canonical SMILES for 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride is Cn1c(=O)c2ccccc2[s+]1-c1cccc2cccc(C(=O)O)c12.[Cl-].
What is the InChIKey of 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride?
The InChIKey is KZQSVTULOFETTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S.ClH/c1-20-18(21)13-8-2-3-10-15(13)24(20)16-11-5-7-12-6-4-9-14(17(12)16)19(22)23;/h2-11H,1H3;1H.
What are the key properties of 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride?
8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride has a molecular weight of 371.85 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methyl-3-oxo-1,2-benzothiazol-1-ium-1-yl)naphthalene-1-carboxylic acid chloride is sourced from PubChem (CID 2801964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).