3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid

C11H11ClN4O3S — CID 65451539

IUPAC3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H11ClN4O3S/c1-5(4-8(17)18)13-11(19)14-9-6(12)2-3-7-10(9)16-20-15-7/h2-3,5H,4H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeySDVYMAXVZJXLQD-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.33
Rot. Bonds4

About 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid

3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 65451539) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
PubChem CID65451539
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Name3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H11ClN4O3S/c1-5(4-8(17)18)13-11(19)14-9-6(12)2-3-7-10(9)16-20-15-7/h2-3,5H,4H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeySDVYMAXVZJXLQD-UHFFFAOYSA-N
XLogP2.33
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
CID 107567148
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
CID 65474687
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 65474532
5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
CID 65452554
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-sulfanylidenepropanamide
CID 65476115
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N,N-diethylacetamide
CID 65475258
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
CID 103390190
2-amino-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propanamide
CID 103252291
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-propan-2-yloxybenzamide
CID 3163998

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid (CID 65451539) is 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is SDVYMAXVZJXLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c1-5(4-8(17)18)13-11(19)14-9-6(12)2-3-7-10(9)16-20-15-7/h2-3,5H,4H2,1H3,(H,17,18)(H2,13,14,19).
What are the key properties of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid?
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 314.75 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 65451539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).