2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium

C17H16Cl2N2O2S — CID 134110263

IUPAC2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium
SMILESCC(C)[NH3+].O=C([O-])c1cc(Cl)c(Cl)cc1-c1nc2ccccc2s1
InChIInChI=1S/C14H7Cl2NO2S.C3H9N/c15-9-5-7(8(14(18)19)6-10(9)16)13-17-11-3-1-2-4-12(11)20-13;1-3(2)4/h1-6H,(H,18,19);3H,4H2,1-2H3
InChIKeyVDVJZQOKKUEZQR-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.27
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium

2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium (PubChem CID 134110263) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium
PubChem CID134110263
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC Name2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium
SMILESCC(C)[NH3+].O=C([O-])c1cc(Cl)c(Cl)cc1-c1nc2ccccc2s1
InChIInChI=1S/C14H7Cl2NO2S.C3H9N/c15-9-5-7(8(14(18)19)6-10(9)16)13-17-11-3-1-2-4-12(11)20-13;1-3(2)4/h1-6H,(H,18,19);3H,4H2,1-2H3
InChIKeyVDVJZQOKKUEZQR-UHFFFAOYSA-N
XLogP3.27
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2,2-dimethylpropanamide
CID 17100705
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-methylpropanamide
CID 17110415
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate
CID 137195283
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
CID 3381705
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
N-[3-(1,3-benzothiazol-2-yl)-5-chloro-2-hydroxyphenyl]-3,5,5-trimethylhexanamide
CID 142673911

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium (CID 134110263) is 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium is CC(C)[NH3+].O=C([O-])c1cc(Cl)c(Cl)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium?
The InChIKey is VDVJZQOKKUEZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2NO2S.C3H9N/c15-9-5-7(8(14(18)19)6-10(9)16)13-17-11-3-1-2-4-12(11)20-13;1-3(2)4/h1-6H,(H,18,19);3H,4H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium?
2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium has a molecular weight of 383.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4,5-dichlorobenzoate;propan-2-ylazanium is sourced from PubChem (CID 134110263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).