N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide

C20H20ClN3O4S — CID 118034926

IUPACN-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1COCC1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H20ClN3O4S/c1-26-15-4-3-5-16(27-2)18(15)19(25)22-13-9-28-10-14(13)24-20-23-12-7-6-11(21)8-17(12)29-20/h3-8,13-14H,9-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVWEKNQAXJFBOQH-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.58
Rot. Bonds6

About N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide

N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide (PubChem CID 118034926) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide
PubChem CID118034926
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC NameN-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1COCC1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H20ClN3O4S/c1-26-15-4-3-5-16(27-2)18(15)19(25)22-13-9-28-10-14(13)24-20-23-12-7-6-11(21)8-17(12)29-20/h3-8,13-14H,9-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyVWEKNQAXJFBOQH-UHFFFAOYSA-N
XLogP3.58
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide (CID 118034926) is N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC1COCC1Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide?
The InChIKey is VWEKNQAXJFBOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-26-15-4-3-5-16(27-2)18(15)19(25)22-13-9-28-10-14(13)24-20-23-12-7-6-11(21)8-17(12)29-20/h3-8,13-14H,9-10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide?
N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide has a molecular weight of 433.92 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 118034926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).