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

C12H13ClN4O3S — CID 107567148

IUPAC(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Nc1c(Cl)ccc2nsnc12)C(=O)O
InChIInChI=1S/C12H13ClN4O3S/c1-2-3-8(11(18)19)14-12(20)15-9-6(13)4-5-7-10(9)17-21-16-7/h4-5,8H,2-3H2,1H3,(H,18,19)(H2,14,15,20)/t8-/m1/s1
InChIKeyPDEICMYETKBUNJ-MRVPVSSYSA-N
MW328.78 g/mol
LogP2.72
Rot. Bonds5

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

(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid (PubChem CID 107567148) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
PubChem CID107567148
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Name(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)Nc1c(Cl)ccc2nsnc12)C(=O)O
InChIInChI=1S/C12H13ClN4O3S/c1-2-3-8(11(18)19)14-12(20)15-9-6(13)4-5-7-10(9)17-21-16-7/h4-5,8H,2-3H2,1H3,(H,18,19)(H2,14,15,20)/t8-/m1/s1
InChIKeyPDEICMYETKBUNJ-MRVPVSSYSA-N
XLogP2.72
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
CID 65451539
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 65452351
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
2-amino-3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propanamide
CID 103252291
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126563751
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4-propan-2-yloxybenzamide
CID 3163998
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol
CID 65475457

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid (CID 107567148) is (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid is CCC[C@@H](NC(=O)Nc1c(Cl)ccc2nsnc12)C(=O)O.
What is the InChIKey of (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid?
The InChIKey is PDEICMYETKBUNJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/c1-2-3-8(11(18)19)14-12(20)15-9-6(13)4-5-7-10(9)17-21-16-7/h4-5,8H,2-3H2,1H3,(H,18,19)(H2,14,15,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid?
(2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid has a molecular weight of 328.78 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107567148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).