(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide

C14H17ClN2O3S — CID 28662124

IUPAC(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide
SMILESCOC[C@H](C)Oc1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1
InChIInChI=1S/C14H17ClN2O3S/c1-8(7-19-3)20-10-4-5-11-12(6-10)21-14(16-11)17-13(18)9(2)15/h4-6,8-9H,7H2,1-3H3,(H,16,17,18)/t8-,9-/m0/s1
InChIKeyRUMHHPXTRVTUPD-IUCAKERBSA-N
MW328.82 g/mol
LogP3.28
Rot. Bonds6

About (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide

(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide (PubChem CID 28662124) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide
PubChem CID28662124
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide
SMILESCOC[C@H](C)Oc1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1
InChIInChI=1S/C14H17ClN2O3S/c1-8(7-19-3)20-10-4-5-11-12(6-10)21-14(16-11)17-13(18)9(2)15/h4-6,8-9H,7H2,1-3H3,(H,16,17,18)/t8-,9-/m0/s1
InChIKeyRUMHHPXTRVTUPD-IUCAKERBSA-N
XLogP3.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-N-[6-(3-methoxy-3-methylbutoxy)-1,3-benzothiazol-2-yl]propanamide
CID 28662112
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
CID 43328820
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509
(2S)-2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 28661952
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide (CID 28662124) is (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide is COC[C@H](C)Oc1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1.
What is the InChIKey of (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide?
The InChIKey is RUMHHPXTRVTUPD-IUCAKERBSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-8(7-19-3)20-10-4-5-11-12(6-10)21-14(16-11)17-13(18)9(2)15/h4-6,8-9H,7H2,1-3H3,(H,16,17,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide?
(2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide has a molecular weight of 328.82 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[6-[(2S)-1-methoxypropan-2-yl]oxy-1,3-benzothiazol-2-yl]propanamide is sourced from PubChem (CID 28662124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).