[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane

C19H23N5OS2 — CID 161239383

IUPAC[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C19H23N5OS2/c1-14(15-4-5-18-17(10-15)22-13-26-18)23-6-8-24(9-7-23)19-20-11-16(12-21-19)27(2,3)25/h4-5,10-14H,2,6-9H2,1,3H3
InChIKeyPLLWJWBSXVPEGY-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.67
Rot. Bonds4

About [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 161239383) has the molecular formula C19H23N5OS2 and a molecular weight of 401.56 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
PubChem CID161239383
Molecular FormulaC19H23N5OS2
Molecular Weight401.56 g/mol
Exact Mass401.13
IUPAC Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C19H23N5OS2/c1-14(15-4-5-18-17(10-15)22-13-26-18)23-6-8-24(9-7-23)19-20-11-16(12-21-19)27(2,3)25/h4-5,10-14H,2,6-9H2,1,3H3
InChIKeyPLLWJWBSXVPEGY-UHFFFAOYSA-N
XLogP2.67
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
CID 146414682
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane
CID 142413992
imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
CID 142414045
[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 146412779
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
N-[2-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]acetamide
CID 118911409
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
CID 127264088
7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol
CID 146412796
5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole
CID 146412764
2-methyl-5-[1-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 167102077
5-[1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-1,3-benzothiazole
CID 154685591
5-[(1S)-1-(7-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-benzothiazole
CID 146412435

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane (CID 161239383) is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1.
What is the InChIKey of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is PLLWJWBSXVPEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS2/c1-14(15-4-5-18-17(10-15)22-13-26-18)23-6-8-24(9-7-23)19-20-11-16(12-21-19)27(2,3)25/h4-5,10-14H,2,6-9H2,1,3H3.
What are the key properties of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane?
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 401.56 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 161239383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).