5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole

C23H26Cl2N4O2S — CID 160502135

IUPAC5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESCCc1cc(Cl)cc2[nH]c(=S)oc12.CCc1cc(Cl)cc2nc(N3CCNC[C@@H]3C)oc12
InChIInChI=1S/C14H18ClN3O.C9H8ClNOS/c1-3-10-6-11(15)7-12-13(10)19-14(17-12)18-5-4-16-8-9(18)2;1-2-5-3-6(10)4-7-8(5)12-9(13)11-7/h6-7,9,16H,3-5,8H2,1-2H3;3-4H,2H2,1H3,(H,11,13)/t9-;/m0./s1
InChIKeyQRXSJACHDYJIIH-FVGYRXGTSA-N
MW493.46 g/mol
LogP6.55
Rot. Bonds3

About 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole

5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole (PubChem CID 160502135) has the molecular formula C23H26Cl2N4O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
PubChem CID160502135
Molecular FormulaC23H26Cl2N4O2S
Molecular Weight493.46 g/mol
Exact Mass492.12
IUPAC Name5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
SMILESCCc1cc(Cl)cc2[nH]c(=S)oc12.CCc1cc(Cl)cc2nc(N3CCNC[C@@H]3C)oc12
InChIInChI=1S/C14H18ClN3O.C9H8ClNOS/c1-3-10-6-11(15)7-12-13(10)19-14(17-12)18-5-4-16-8-9(18)2;1-2-5-3-6(10)4-7-8(5)12-9(13)11-7/h6-7,9,16H,3-5,8H2,1-2H3;3-4H,2H2,1H3,(H,11,13)/t9-;/m0./s1
InChIKeyQRXSJACHDYJIIH-FVGYRXGTSA-N
XLogP6.55
TPSA70.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[5-chloro-2-(2-methylpiperazin-1-yl)-1,3-benzoxazol-7-yl]methanol
CID 121331236
5-fluoro-7-methyl-3H-1,3-benzoxazole-2-thione;5-fluoro-7-methyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
CID 160591467
5-chloro-2-(2-methylpiperazin-1-yl)-7-methylsulfonyl-1,3-benzoxazole
CID 121331050
5-chloro-N,N-dimethyl-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole-7-carboxamide
CID 121331051
5-chloro-2-(2-methylpiperazin-1-yl)-7-thiophen-2-yl-1,3-benzoxazole
CID 121331429
5-chloro-7-(5-methylfuran-2-yl)-2-(2-methylpiperazin-1-yl)-1,3-benzoxazole
CID 121331198
5-chloro-7-(4-methylimidazol-1-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
CID 121376019
5-chloro-6-methyl-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-1,3-benzoxazole
CID 121331070
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
CID 121331223
5-methyl-2-(2-methylpiperazin-1-yl)-7-(1,3-oxazol-2-yl)-1,3-benzoxazole
CID 121331437
4-bromo-3H-1,3-benzoxazole-2-thione;5-bromo-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole
CID 160658336
5-chloro-7-methoxy-2-piperazin-1-yl-1,3-benzoxazole
CID 144772504

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole (CID 160502135) is 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole is CCc1cc(Cl)cc2[nH]c(=S)oc12.CCc1cc(Cl)cc2nc(N3CCNC[C@@H]3C)oc12.
What is the InChIKey of 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
The InChIKey is QRXSJACHDYJIIH-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H18ClN3O.C9H8ClNOS/c1-3-10-6-11(15)7-12-13(10)19-14(17-12)18-5-4-16-8-9(18)2;1-2-5-3-6(10)4-7-8(5)12-9(13)11-7/h6-7,9,16H,3-5,8H2,1-2H3;3-4H,2H2,1H3,(H,11,13)/t9-;/m0./s1.
What are the key properties of 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole?
5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole has a molecular weight of 493.46 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-ethyl-3H-1,3-benzoxazole-2-thione;5-chloro-7-ethyl-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 160502135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).