5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride

C16H21Cl2N3O3S — CID 138399123

IUPAC5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCC(O)CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1.Cl
InChIInChI=1S/C16H20ClN3O3S.ClH/c1-11(21)9-18-4-6-19(7-5-18)15(22)10-20-13-8-12(17)2-3-14(13)24-16(20)23;/h2-3,8,11,21H,4-7,9-10H2,1H3;1H
InChIKeySWMPOMJQLSHCRO-UHFFFAOYSA-N
MW406.34 g/mol
LogP1.66
Rot. Bonds4

About 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride

5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride (PubChem CID 138399123) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
PubChem CID138399123
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC Name5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
SMILESCC(O)CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1.Cl
InChIInChI=1S/C16H20ClN3O3S.ClH/c1-11(21)9-18-4-6-19(7-5-18)15(22)10-20-13-8-12(17)2-3-14(13)24-16(20)23;/h2-3,8,11,21H,4-7,9-10H2,1H3;1H
InChIKeySWMPOMJQLSHCRO-UHFFFAOYSA-N
XLogP1.66
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride?
The IUPAC name of 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride (CID 138399123) is 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride.
What is the SMILES notation for 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride?
The canonical SMILES for 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride is CC(O)CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1.Cl.
What is the InChIKey of 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride?
The InChIKey is SWMPOMJQLSHCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S.ClH/c1-11(21)9-18-4-6-19(7-5-18)15(22)10-20-13-8-12(17)2-3-14(13)24-16(20)23;/h2-3,8,11,21H,4-7,9-10H2,1H3;1H.
What are the key properties of 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride?
5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride has a molecular weight of 406.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride is sourced from PubChem (CID 138399123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).