2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid

C10H8Cl2N4O4S — CID 65452351

IUPAC2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1c(Cl)cc(Cl)c2nsnc12)NC(CO)C(=O)O
InChIInChI=1S/C10H8Cl2N4O4S/c11-3-1-4(12)7-8(16-21-15-7)6(3)14-10(20)13-5(2-17)9(18)19/h1,5,17H,2H2,(H,18,19)(H2,13,14,20)
InChIKeyGQKRUROKICXTPX-UHFFFAOYSA-N
MW351.17 g/mol
LogP1.57
Rot. Bonds4

About 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid

2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 65452351) has the molecular formula C10H8Cl2N4O4S and a molecular weight of 351.17 g/mol. Its IUPAC name is 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID65452351
Molecular FormulaC10H8Cl2N4O4S
Molecular Weight351.17 g/mol
Exact Mass349.96
IUPAC Name2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1c(Cl)cc(Cl)c2nsnc12)NC(CO)C(=O)O
InChIInChI=1S/C10H8Cl2N4O4S/c11-3-1-4(12)7-8(16-21-15-7)6(3)14-10(20)13-5(2-17)9(18)19/h1,5,17H,2H2,(H,18,19)(H2,13,14,20)
InChIKeyGQKRUROKICXTPX-UHFFFAOYSA-N
XLogP1.57
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
CID 107567148
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)sulfamoyl]propanoic acid
CID 61455279
3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2-methylpropanamide
CID 65474663
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)cyclopropanecarboxamide
CID 64593204
(2R)-2-[(2-chloro-6-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757028
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-(propan-2-ylamino)propanamide
CID 60853817
(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 61181326
(2S)-2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825780
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-4-(propan-2-ylamino)butanamide
CID 60851320
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
CID 65451539
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
2-(4-aminopyrazol-1-yl)-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 65474419

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid (CID 65452351) is 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid is O=C(Nc1c(Cl)cc(Cl)c2nsnc12)NC(CO)C(=O)O.
What is the InChIKey of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is GQKRUROKICXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4O4S/c11-3-1-4(12)7-8(16-21-15-7)6(3)14-10(20)13-5(2-17)9(18)19/h1,5,17H,2H2,(H,18,19)(H2,13,14,20).
What are the key properties of 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid?
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 351.17 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 65452351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).