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

C12H13ClN4O3S — CID 65452554

IUPAC5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H13ClN4O3S/c13-7-4-5-8-11(17-21-16-8)10(7)15-12(20)14-6-2-1-3-9(18)19/h4-5H,1-3,6H2,(H,18,19)(H2,14,15,20)
InChIKeyWXWWRZXLHPUGAW-UHFFFAOYSA-N
MW328.78 g/mol
LogP2.72
Rot. Bonds6

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

5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid (PubChem CID 65452554) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
PubChem CID65452554
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Name5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H13ClN4O3S/c13-7-4-5-8-11(17-21-16-8)10(7)15-12(20)14-6-2-1-3-9(18)19/h4-5H,1-3,6H2,(H,18,19)(H2,14,15,20)
InChIKeyWXWWRZXLHPUGAW-UHFFFAOYSA-N
XLogP2.72
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
CID 65451539
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
CID 107567148
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136
2-(aminomethyl)-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 115432610
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
CID 65473471
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol
CID 65475457
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid?
The IUPAC name of 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid (CID 65452554) is 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid is O=C(O)CCCCNC(=O)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid?
The InChIKey is WXWWRZXLHPUGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/c13-7-4-5-8-11(17-21-16-8)10(7)15-12(20)14-6-2-1-3-9(18)19/h4-5H,1-3,6H2,(H,18,19)(H2,14,15,20).
What are the key properties of 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid?
5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid has a molecular weight of 328.78 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 65452554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).