[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid

C18H17N3O4S2 — CID 174619940

IUPAC[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
SMILESCCc1ccccc1C(=O)NC(=O)Nc1nc2ccc(CS(=O)O)cc2s1
InChIInChI=1S/C18H17N3O4S2/c1-2-12-5-3-4-6-13(12)16(22)20-17(23)21-18-19-14-8-7-11(10-27(24)25)9-15(14)26-18/h3-9H,2,10H2,1H3,(H,24,25)(H2,19,20,21,22,23)
InChIKeyPCDXIUUBSSWEOC-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.54
Rot. Bonds5

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

[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid (PubChem CID 174619940) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
PubChem CID174619940
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
SMILESCCc1ccccc1C(=O)NC(=O)Nc1nc2ccc(CS(=O)O)cc2s1
InChIInChI=1S/C18H17N3O4S2/c1-2-12-5-3-4-6-13(12)16(22)20-17(23)21-18-19-14-8-7-11(10-27(24)25)9-15(14)26-18/h3-9H,2,10H2,1H3,(H,24,25)(H2,19,20,21,22,23)
InChIKeyPCDXIUUBSSWEOC-UHFFFAOYSA-N
XLogP3.54
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(4-fluorophenyl)benzoyl]carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
CID 174605135
[2-[(2-chloro-5-sulfamoylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid
CID 174605122
2-chloro-N-[[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422784
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
2-chloro-N-[[6-[2-(2-fluoroethylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25262934
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 5175137
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
2-chloro-N-[[6-[2-(2-methylpropylamino)ethylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 57422655
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The IUPAC name of [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid (CID 174619940) is [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid.
What is the SMILES notation for [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The canonical SMILES for [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid is CCc1ccccc1C(=O)NC(=O)Nc1nc2ccc(CS(=O)O)cc2s1.
What is the InChIKey of [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
The InChIKey is PCDXIUUBSSWEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-2-12-5-3-4-6-13(12)16(22)20-17(23)21-18-19-14-8-7-11(10-27(24)25)9-15(14)26-18/h3-9H,2,10H2,1H3,(H,24,25)(H2,19,20,21,22,23).
What are the key properties of [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid?
[2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid has a molecular weight of 403.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethylbenzoyl)carbamoylamino]-1,3-benzothiazol-6-yl]methanesulfinic acid is sourced from PubChem (CID 174619940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).