5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

C20H19ClN4S2 — CID 16941639

IUPAC5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1ccc2nc(N3CCN(c4nc5c(C)c(Cl)ccc5s4)CC3)sc2c1
InChIInChI=1S/C20H19ClN4S2/c1-12-3-5-15-17(11-12)27-19(22-15)24-7-9-25(10-8-24)20-23-18-13(2)14(21)4-6-16(18)26-20/h3-6,11H,7-10H2,1-2H3
InChIKeySFSCYWWVLMFIJV-UHFFFAOYSA-N
MW414.99 g/mol
LogP5.50
Rot. Bonds2

About 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941639) has the molecular formula C20H19ClN4S2 and a molecular weight of 414.99 g/mol. Its IUPAC name is 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID16941639
Molecular FormulaC20H19ClN4S2
Molecular Weight414.99 g/mol
Exact Mass414.07
IUPAC Name5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1ccc2nc(N3CCN(c4nc5c(C)c(Cl)ccc5s4)CC3)sc2c1
InChIInChI=1S/C20H19ClN4S2/c1-12-3-5-15-17(11-12)27-19(22-15)24-7-9-25(10-8-24)20-23-18-13(2)14(21)4-6-16(18)26-20/h3-6,11H,7-10H2,1-2H3
InChIKeySFSCYWWVLMFIJV-UHFFFAOYSA-N
XLogP5.50
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.99
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941639) is 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is Cc1ccc2nc(N3CCN(c4nc5c(C)c(Cl)ccc5s4)CC3)sc2c1.
What is the InChIKey of 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is SFSCYWWVLMFIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4S2/c1-12-3-5-15-17(11-12)27-19(22-15)24-7-9-25(10-8-24)20-23-18-13(2)14(21)4-6-16(18)26-20/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 414.99 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).