[2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid

C16H13ClN4O6S3 — CID 174605122

IUPAC[2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
SMILESNS(=O)(=O)c1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CS(=O)O)cc3s2)c1
InChIInChI=1S/C16H13ClN4O6S3/c17-11-3-2-9(30(18,26)27)6-10(11)14(22)20-15(23)21-16-19-12-4-1-8(7-29(24)25)5-13(12)28-16/h1-6H,7H2,(H,24,25)(H2,18,26,27)(H2,19,20,21,22,23)
InChIKeyPGJSGPAZBHCYRX-UHFFFAOYSA-N
MW488.96 g/mol
LogP2.28
Rot. Bonds5

About [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid

[2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid (PubChem CID 174605122) has the molecular formula C16H13ClN4O6S3 and a molecular weight of 488.96 g/mol. Its IUPAC name is [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
PubChem CID174605122
Molecular FormulaC16H13ClN4O6S3
Molecular Weight488.96 g/mol
Exact Mass487.97
IUPAC Name[2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
SMILESNS(=O)(=O)c1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CS(=O)O)cc3s2)c1
InChIInChI=1S/C16H13ClN4O6S3/c17-11-3-2-9(30(18,26)27)6-10(11)14(22)20-15(23)21-16-19-12-4-1-8(7-29(24)25)5-13(12)28-16/h1-6H,7H2,(H,24,25)(H2,18,26,27)(H2,19,20,21,22,23)
InChIKeyPGJSGPAZBHCYRX-UHFFFAOYSA-N
XLogP2.28
TPSA168.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
CID 174619940
5-amino-2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 143788108
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814
[2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
CID 174605135
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422671
2-chloro-N-[[6-[2-(2-fluoroethylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262934
2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 26243825
2-chloro-N-[[6-[3-(2-hydroxyethylamino)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25261384
2-chloro-N-[[6-(2-pyridin-2-ylethylsulfonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422752
2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422655

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The IUPAC name of [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid (CID 174605122) is [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid.
What is the SMILES notation for [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The canonical SMILES for [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid is NS(=O)(=O)c1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CS(=O)O)cc3s2)c1.
What is the InChIKey of [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The InChIKey is PGJSGPAZBHCYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O6S3/c17-11-3-2-9(30(18,26)27)6-10(11)14(22)20-15(23)21-16-19-12-4-1-8(7-29(24)25)5-13(12)28-16/h1-6H,7H2,(H,24,25)(H2,18,26,27)(H2,19,20,21,22,23).
What are the key properties of [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
[2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid has a molecular weight of 488.96 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid is sourced from PubChem (CID 174605122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).