(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

C18H17N3O4S — CID 97205866

IUPAC(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
SMILESCN(Cc1ccc2nsnc2c1)[C@H](C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O4S/c1-21(10-11-2-4-13-14(8-11)20-26-19-13)17(18(22)23)12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-9,17H,6-7,10H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyBUTAHAKAFOCHQN-KRWDZBQOSA-N
MW371.42 g/mol
LogP2.72
Rot. Bonds5

About (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid (PubChem CID 97205866) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
PubChem CID97205866
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
SMILESCN(Cc1ccc2nsnc2c1)[C@H](C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N3O4S/c1-21(10-11-2-4-13-14(8-11)20-26-19-13)17(18(22)23)12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-9,17H,6-7,10H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyBUTAHAKAFOCHQN-KRWDZBQOSA-N
XLogP2.72
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid
CID 97277661
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(3-methyl-4-pyridinyl)methyl]amino]acetic acid
CID 72919496
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl-methylamino]acetic acid
CID 97199449
2-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-4-ethoxy-4-oxobutanoic acid
CID 142247607
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dipropylamino)acetic acid
CID 84749219
(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 97195880
2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
CID 72898835
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
2-[[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749657
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 9357083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The IUPAC name of (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid (CID 97205866) is (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid.
What is the SMILES notation for (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The canonical SMILES for (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid is CN(Cc1ccc2nsnc2c1)[C@H](C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The InChIKey is BUTAHAKAFOCHQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-21(10-11-2-4-13-14(8-11)20-26-19-13)17(18(22)23)12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-9,17H,6-7,10H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
(2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid has a molecular weight of 371.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,1,3-benzothiadiazol-5-ylmethyl(methyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid is sourced from PubChem (CID 97205866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).