6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole

C17H17Cl2N5S — CID 108777459

IUPAC6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCc1nc(Cl)cc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)n1
InChIInChI=1S/C17H17Cl2N5S/c1-2-15-21-14(19)10-16(22-15)23-5-7-24(8-6-23)17-20-12-4-3-11(18)9-13(12)25-17/h3-4,9-10H,2,5-8H2,1H3
InChIKeySXNFVTVBFDCKNC-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.28
Rot. Bonds3

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

6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 108777459) has the molecular formula C17H17Cl2N5S and a molecular weight of 394.33 g/mol. Its IUPAC name is 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID108777459
Molecular FormulaC17H17Cl2N5S
Molecular Weight394.33 g/mol
Exact Mass393.06
IUPAC Name6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCc1nc(Cl)cc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)n1
InChIInChI=1S/C17H17Cl2N5S/c1-2-15-21-14(19)10-16(22-15)23-5-7-24(8-6-23)17-20-12-4-3-11(18)9-13(12)25-17/h3-4,9-10H,2,5-8H2,1H3
InChIKeySXNFVTVBFDCKNC-UHFFFAOYSA-N
XLogP4.28
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole (CID 108777459) is 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole is CCc1nc(Cl)cc(N2CCN(c3nc4ccc(Cl)cc4s3)CC2)n1.
What is the InChIKey of 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is SXNFVTVBFDCKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5S/c1-2-15-21-14(19)10-16(22-15)23-5-7-24(8-6-23)17-20-12-4-3-11(18)9-13(12)25-17/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole?
6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 394.33 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(6-chloro-2-ethylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 108777459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).