3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid

C17H20ClN3O4S — CID 68898691

IUPAC3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid
SMILESCN(CCCN1c2ccc(Cl)cc2N(c2ccccc2)S1(O)O)C(=O)O
InChIInChI=1S/C17H20ClN3O4S/c1-19(17(22)23)10-5-11-20-15-9-8-13(18)12-16(15)21(26(20,24)25)14-6-3-2-4-7-14/h2-4,6-9,12,24-25H,5,10-11H2,1H3,(H,22,23)
InChIKeyVVHSZNCNLTUUIS-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.88
Rot. Bonds5

About 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid

3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid (PubChem CID 68898691) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid
PubChem CID68898691
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid
SMILESCN(CCCN1c2ccc(Cl)cc2N(c2ccccc2)S1(O)O)C(=O)O
InChIInChI=1S/C17H20ClN3O4S/c1-19(17(22)23)10-5-11-20-15-9-8-13(18)12-16(15)21(26(20,24)25)14-6-3-2-4-7-14/h2-4,6-9,12,24-25H,5,10-11H2,1H3,(H,22,23)
InChIKeyVVHSZNCNLTUUIS-UHFFFAOYSA-N
XLogP4.88
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2,2-dioxo-3-(2,4,6-trifluorophenyl)-2λ6,1,3-benzothiadiazol-1-yl]ethyl-methylamino]ethyl-methylcarbamic acid
CID 68710426
4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane
CID 143693852
2-chloro-5-[3-(dimethylamino)propyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 14409
(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
CID 155367597
acetic acid;8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-4-ol
CID 71438522
5-chloro-1-[3-(dimethylamino)propyl]-3-phenylbenzimidazol-2-one
CID 20883
1-(9-chloro-6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)-2-(dimethylamino)ethanone
CID 14868709
6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione
CID 22758101
9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
CID 70637882
N-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]piperidin-4-amine;dihydrochloride
CID 69250571
4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175709578
1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 106441565

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid?
The IUPAC name of 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid (CID 68898691) is 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid.
What is the SMILES notation for 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid?
The canonical SMILES for 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid is CN(CCCN1c2ccc(Cl)cc2N(c2ccccc2)S1(O)O)C(=O)O.
What is the InChIKey of 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid?
The InChIKey is VVHSZNCNLTUUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-19(17(22)23)10-5-11-20-15-9-8-13(18)12-16(15)21(26(20,24)25)14-6-3-2-4-7-14/h2-4,6-9,12,24-25H,5,10-11H2,1H3,(H,22,23).
What are the key properties of 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid?
3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid has a molecular weight of 397.88 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)propyl-methylcarbamic acid is sourced from PubChem (CID 68898691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).