(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

C15H17ClN2O2S2 — CID 41094711

IUPAC(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESC[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C15H17ClN2O2S2/c1-9(14(19)17-8-11-3-2-6-20-11)21-15-18-12-7-10(16)4-5-13(12)22-15/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,17,19)/t9-,11+/m0/s1
InChIKeyLTLYICMHFHKMGZ-GXSJLCMTSA-N
MW356.90 g/mol
LogP3.73
Rot. Bonds5

About (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide

(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 41094711) has the molecular formula C15H17ClN2O2S2 and a molecular weight of 356.90 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID41094711
Molecular FormulaC15H17ClN2O2S2
Molecular Weight356.90 g/mol
Exact Mass356.04
IUPAC Name(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESC[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C15H17ClN2O2S2/c1-9(14(19)17-8-11-3-2-6-20-11)21-15-18-12-7-10(16)4-5-13(12)22-15/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,17,19)/t9-,11+/m0/s1
InChIKeyLTLYICMHFHKMGZ-GXSJLCMTSA-N
XLogP3.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372977
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372976
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18230753
(2S)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41082919
(2R)-2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124568214
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930270
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930269
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40930268
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855709
2-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 133167285
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18077758
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 18201879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 41094711) is (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is C[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is LTLYICMHFHKMGZ-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H17ClN2O2S2/c1-9(14(19)17-8-11-3-2-6-20-11)21-15-18-12-7-10(16)4-5-13(12)22-15/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,17,19)/t9-,11+/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 356.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 41094711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).