7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole

C18H17ClFN3OS — CID 121083673

IUPAC7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
SMILESCOc1ccc(Cl)c2sc(N3CCN(c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C18H17ClFN3OS/c1-24-15-7-6-14(19)17-16(15)21-18(25-17)23-10-8-22(9-11-23)13-4-2-12(20)3-5-13/h2-7H,8-11H2,1H3
InChIKeyKCVGNRCSCRDGQN-UHFFFAOYSA-N
MW377.87 g/mol
LogP4.42
Rot. Bonds3

About 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole

7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole (PubChem CID 121083673) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
PubChem CID121083673
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC Name7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
SMILESCOc1ccc(Cl)c2sc(N3CCN(c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C18H17ClFN3OS/c1-24-15-7-6-14(19)17-16(15)21-18(25-17)23-10-8-22(9-11-23)13-4-2-12(20)3-5-13/h2-7H,8-11H2,1H3
InChIKeyKCVGNRCSCRDGQN-UHFFFAOYSA-N
XLogP4.42
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole?
The IUPAC name of 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole (CID 121083673) is 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole.
What is the SMILES notation for 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole?
The canonical SMILES for 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole is COc1ccc(Cl)c2sc(N3CCN(c4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole?
The InChIKey is KCVGNRCSCRDGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3OS/c1-24-15-7-6-14(19)17-16(15)21-18(25-17)23-10-8-22(9-11-23)13-4-2-12(20)3-5-13/h2-7H,8-11H2,1H3.
What are the key properties of 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole?
7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole has a molecular weight of 377.87 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole is sourced from PubChem (CID 121083673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).