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

C20H20N4O4S — CID 122180939

IUPACethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C20H20N4O4S/c1-2-28-19(27)18(26)24-20-23-14-8-7-12(10-16(14)29-20)21-17(25)15-9-11-5-3-4-6-13(11)22-15/h3-6,9,12,22H,2,7-8,10H2,1H3,(H,21,25)(H,23,24,26)/t12-/m0/s1
InChIKeyZPEYURPXRYWGHZ-LBPRGKRZSA-N
MW412.47 g/mol
LogP2.41
Rot. Bonds4

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

ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate (PubChem CID 122180939) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate
PubChem CID122180939
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Nameethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIInChI=1S/C20H20N4O4S/c1-2-28-19(27)18(26)24-20-23-14-8-7-12(10-16(14)29-20)21-17(25)15-9-11-5-3-4-6-13(11)22-15/h3-6,9,12,22H,2,7-8,10H2,1H3,(H,21,25)(H,23,24,26)/t12-/m0/s1
InChIKeyZPEYURPXRYWGHZ-LBPRGKRZSA-N
XLogP2.41
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate (CID 122180939) is ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2.
What is the InChIKey of ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is ZPEYURPXRYWGHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-2-28-19(27)18(26)24-20-23-14-8-7-12(10-16(14)29-20)21-17(25)15-9-11-5-3-4-6-13(11)22-15/h3-6,9,12,22H,2,7-8,10H2,1H3,(H,21,25)(H,23,24,26)/t12-/m0/s1.
What are the key properties of ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 412.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(6S)-6-(1H-indole-2-carbonylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 122180939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).