methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate

C21H22N4O4S — CID 122180661

IUPACmethyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C21H22N4O4S/c1-29-19(27)9-8-18(26)25-21-24-15-7-6-13(11-17(15)30-21)22-20(28)16-10-12-4-2-3-5-14(12)23-16/h2-5,10,13,23H,6-9,11H2,1H3,(H,22,28)(H,24,25,26)/t13-/m0/s1
InChIKeyFATBXHJRJDCSPV-ZDUSSCGKSA-N
MW426.50 g/mol
LogP2.80
Rot. Bonds6

About methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate

methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate (PubChem CID 122180661) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate
PubChem CID122180661
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Namemethyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C21H22N4O4S/c1-29-19(27)9-8-18(26)25-21-24-15-7-6-13(11-17(15)30-21)22-20(28)16-10-12-4-2-3-5-14(12)23-16/h2-5,10,13,23H,6-9,11H2,1H3,(H,22,28)(H,24,25,26)/t13-/m0/s1
InChIKeyFATBXHJRJDCSPV-ZDUSSCGKSA-N
XLogP2.80
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate (CID 122180661) is methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2.
What is the InChIKey of methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate?
The InChIKey is FATBXHJRJDCSPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-19(27)9-8-18(26)25-21-24-15-7-6-13(11-17(15)30-21)22-20(28)16-10-12-4-2-3-5-14(12)23-16/h2-5,10,13,23H,6-9,11H2,1H3,(H,22,28)(H,24,25,26)/t13-/m0/s1.
What are the key properties of methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate has a molecular weight of 426.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 122180661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).