2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole

C12H8ClN3O2S2 — CID 172736543

IUPAC2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole
SMILESO=S(=O)(c1ccc2nc(Cl)sc2c1)N1C=CC=NC=C1
InChIInChI=1S/C12H8ClN3O2S2/c13-12-15-10-3-2-9(8-11(10)19-12)20(17,18)16-6-1-4-14-5-7-16/h1-8H
InChIKeyINCVZZKACYHNHY-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.01
Rot. Bonds2

About 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole

2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole (PubChem CID 172736543) has the molecular formula C12H8ClN3O2S2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole
PubChem CID172736543
Molecular FormulaC12H8ClN3O2S2
Molecular Weight325.80 g/mol
Exact Mass324.97
IUPAC Name2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole
SMILESO=S(=O)(c1ccc2nc(Cl)sc2c1)N1C=CC=NC=C1
InChIInChI=1S/C12H8ClN3O2S2/c13-12-15-10-3-2-9(8-11(10)19-12)20(17,18)16-6-1-4-14-5-7-16/h1-8H
InChIKeyINCVZZKACYHNHY-UHFFFAOYSA-N
XLogP3.01
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N,N-bis(2-hydroxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 58454473
tert-butyl 5-[(2-chloro-1,3-benzothiazol-6-yl)sulfonyl]-1,5-diazocane-1-carboxylate
CID 155114508
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-chloro-1,3-benzothiazole-6-sulfinate
CID 118579972
2-chloro-1,3-benzothiazole-6-thiol
CID 70528967
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
acetic acid;2-chloro-1,3-benzothiazol-6-ol
CID 70388805
2-[4-[(2-chloro-1,3-benzothiazol-6-yl)sulfonylamino]phenoxy]-N,N-dimethylacetamide
CID 71852001
4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839978
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 847943
1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712451
N-[2-(1-benzofuran-2-ylsulfonylamino)-4-chlorophenyl]-2-chloro-1,3-benzothiazole-6-sulfonamide
CID 67970093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole?
The IUPAC name of 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole (CID 172736543) is 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole.
What is the SMILES notation for 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole?
The canonical SMILES for 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole is O=S(=O)(c1ccc2nc(Cl)sc2c1)N1C=CC=NC=C1.
What is the InChIKey of 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole?
The InChIKey is INCVZZKACYHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S2/c13-12-15-10-3-2-9(8-11(10)19-12)20(17,18)16-6-1-4-14-5-7-16/h1-8H.
What are the key properties of 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole?
2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole has a molecular weight of 325.80 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,4-diazepin-1-ylsulfonyl)-1,3-benzothiazole is sourced from PubChem (CID 172736543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).