5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate

C20H23ClN6O5S — CID 67512690

IUPAC5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
SMILESCOc1ccccc1OCC(O)COC(N)=O.Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C11H15NO5.C9H8ClN5S/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14;10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h2-5,8,13H,6-7H2,1H3,(H2,12,14);1-2H,3-4H2,(H2,11,12,13)
InChIKeyFADGCUHCYJSLRS-UHFFFAOYSA-N
MW494.96 g/mol
LogP2.25
Rot. Bonds7

About 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate

5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate (PubChem CID 67512690) has the molecular formula C20H23ClN6O5S and a molecular weight of 494.96 g/mol. Its IUPAC name is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate.

Molecular Properties

Compound Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
PubChem CID67512690
Molecular FormulaC20H23ClN6O5S
Molecular Weight494.96 g/mol
Exact Mass494.11
IUPAC Name5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
SMILESCOc1ccccc1OCC(O)COC(N)=O.Clc1ccc2nsnc2c1NC1=NCCN1
InChIInChI=1S/C11H15NO5.C9H8ClN5S/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14;10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h2-5,8,13H,6-7H2,1H3,(H2,12,14);1-2H,3-4H2,(H2,11,12,13)
InChIKeyFADGCUHCYJSLRS-UHFFFAOYSA-N
XLogP2.25
TPSA153.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;hydrochloride
CID 68857872
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;ethanol
CID 122517146
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
3-amino-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 65474532
[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]-phenylmethanone
CID 170694561
5-chloro-N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 65452154
[2-hydroxy-3-(2-methoxyphenoxy)propyl]-methylcarbamic acid
CID 54242139
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
5-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N-ethyl-2-methoxybenzamide
CID 19896989
N'-(2-chloro-6-methylphenyl)-1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-1-ium-1-carbohydrazide
CID 90976131
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
CID 103390190
4-chloro-N-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]benzamide
CID 7324383

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate?
The IUPAC name of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate (CID 67512690) is 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate.
What is the SMILES notation for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate?
The canonical SMILES for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate is COc1ccccc1OCC(O)COC(N)=O.Clc1ccc2nsnc2c1NC1=NCCN1.
What is the InChIKey of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate?
The InChIKey is FADGCUHCYJSLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5.C9H8ClN5S/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14;10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h2-5,8,13H,6-7H2,1H3,(H2,12,14);1-2H,3-4H2,(H2,11,12,13).
What are the key properties of 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate?
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate has a molecular weight of 494.96 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine;[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate is sourced from PubChem (CID 67512690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).