N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

C20H20ClN3O3S2 — CID 5090868

IUPACN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClN3O3S2/c1-23-17-10-7-15(21)13-18(17)28-20(23)22-19(25)14-5-8-16(9-6-14)29(26,27)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12H2,1H3/b22-20-
InChIKeyQHAVDMJGMXDOPO-XDOYNYLZSA-N
MW449.99 g/mol
LogP3.81
Rot. Bonds3

About N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 5090868) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID5090868
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC NameN-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClN3O3S2/c1-23-17-10-7-15(21)13-18(17)28-20(23)22-19(25)14-5-8-16(9-6-14)29(26,27)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12H2,1H3/b22-20-
InChIKeyQHAVDMJGMXDOPO-XDOYNYLZSA-N
XLogP3.81
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (CID 5090868) is N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QHAVDMJGMXDOPO-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-23-17-10-7-15(21)13-18(17)28-20(23)22-19(25)14-5-8-16(9-6-14)29(26,27)24-11-3-2-4-12-24/h5-10,13H,2-4,11-12H2,1H3/b22-20-.
What are the key properties of N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 449.99 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 5090868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).