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Benzthiazide

C15H14ClN3O4S3 — CID 2343

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O
InChIInChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKeyNDTSRXAMMQDVSW-UHFFFAOYSA-N
MW431.95 g/mol
LogP2.43
Rot. Bonds5

About Benzthiazide

Benzthiazide (PubChem CID 2343) has the molecular formula C15H14ClN3O4S3 and a molecular weight of 431.95 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound NameBenzthiazide
PubChem CID2343
Molecular FormulaC15H14ClN3O4S3
Molecular Weight431.95 g/mol
Exact Mass430.98
IUPAC Name3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O
InChIInChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKeyNDTSRXAMMQDVSW-UHFFFAOYSA-N
XLogP2.43
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzylthio)-7-chloro-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580050
6-chloro-3-(1-phenylethylsulfanyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 71624563
3-((4-chlorobenzyl)thio)-7-fluoro-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580057
3-((2-chlorobenzyl)thio)-7-fluoro-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580062
3-((2-chlorobenzyl)thio)-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580061
3-((2-chloro-6-fluorobenzyl)thio)-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 7192028
3-((3-chlorobenzyl)thio)-7-fluoro-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 18580071
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 22588883

Frequently Asked Questions

What is the IUPAC name of Benzthiazide?
The IUPAC name of Benzthiazide (CID 2343) is 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for Benzthiazide?
The canonical SMILES for Benzthiazide is NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O.
What is the InChIKey of Benzthiazide?
The InChIKey is NDTSRXAMMQDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21).
What are the key properties of Benzthiazide?
Benzthiazide has a molecular weight of 431.95 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Benzthiazide is sourced from PubChem (CID 2343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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