butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

C13H14ClN5O4S — CID 23725138

IUPACbutanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NC1=NCCN1.O=C(O)CCC(=O)O
InChIInChI=1S/C9H8ClN5S.C4H6O4/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;5-3(6)1-2-4(7)8/h1-2H,3-4H2,(H2,11,12,13);1-2H2,(H,5,6)(H,7,8)
InChIKeyVOZLYZVBLVGIMA-UHFFFAOYSA-N
MW371.81 g/mol
LogP1.65
Rot. Bonds4

About butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 23725138) has the molecular formula C13H14ClN5O4S and a molecular weight of 371.81 g/mol. Its IUPAC name is butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Namebutanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
PubChem CID23725138
Molecular FormulaC13H14ClN5O4S
Molecular Weight371.81 g/mol
Exact Mass371.05
IUPAC Namebutanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
SMILESClc1ccc2nsnc2c1NC1=NCCN1.O=C(O)CCC(=O)O
InChIInChI=1S/C9H8ClN5S.C4H6O4/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;5-3(6)1-2-4(7)8/h1-2H,3-4H2,(H2,11,12,13);1-2H2,(H,5,6)(H,7,8)
InChIKeyVOZLYZVBLVGIMA-UHFFFAOYSA-N
XLogP1.65
TPSA136.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine (CID 23725138) is butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine is Clc1ccc2nsnc2c1NC1=NCCN1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is VOZLYZVBLVGIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S.C4H6O4/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;5-3(6)1-2-4(7)8/h1-2H,3-4H2,(H2,11,12,13);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine?
butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 371.81 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 23725138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).