[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

C20H20N2O3S — CID 7846973

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H20N2O3S/c1-13-6-5-7-15(12-13)21-20(24)14(2)25-19(23)11-10-18-22-16-8-3-4-9-17(16)26-18/h3-9,12,14H,10-11H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyHXQDNBBPOAUCSA-AWEZNQCLSA-N
MW368.46 g/mol
LogP4.11
Rot. Bonds6

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 7846973) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID7846973
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)CCc2nc3ccccc3s2)c1
InChIInChI=1S/C20H20N2O3S/c1-13-6-5-7-15(12-13)21-20(24)14(2)25-19(23)11-10-18-22-16-8-3-4-9-17(16)26-18/h3-9,12,14H,10-11H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyHXQDNBBPOAUCSA-AWEZNQCLSA-N
XLogP4.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896022
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896001
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 16532565
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811721
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846965
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896043
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41166656
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 43028275

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate (CID 7846973) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)CCc2nc3ccccc3s2)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is HXQDNBBPOAUCSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-6-5-7-15(12-13)21-20(24)14(2)25-19(23)11-10-18-22-16-8-3-4-9-17(16)26-18/h3-9,12,14H,10-11H2,1-2H3,(H,21,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 368.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 7846973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).