ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate

C22H29N5O5S — CID 86643885

IUPACethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate
SMILESCCOC(=O)/C=N/c1ccc(OC)nc1Nc1nc2c(s1)CC(NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H29N5O5S/c1-6-31-18(28)12-23-15-9-10-17(30-5)26-19(15)27-20-25-14-8-7-13(11-16(14)33-20)24-21(29)32-22(2,3)4/h9-10,12-13H,6-8,11H2,1-5H3,(H,24,29)(H,25,26,27)/b23-12+
InChIKeyIFDGJPASLKHUDG-FSJBWODESA-N
MW475.57 g/mol
LogP3.94
Rot. Bonds7

About ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate

ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate (PubChem CID 86643885) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate
PubChem CID86643885
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Nameethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate
SMILESCCOC(=O)/C=N/c1ccc(OC)nc1Nc1nc2c(s1)CC(NC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H29N5O5S/c1-6-31-18(28)12-23-15-9-10-17(30-5)26-19(15)27-20-25-14-8-7-13(11-16(14)33-20)24-21(29)32-22(2,3)4/h9-10,12-13H,6-8,11H2,1-5H3,(H,24,29)(H,25,26,27)/b23-12+
InChIKeyIFDGJPASLKHUDG-FSJBWODESA-N
XLogP3.94
TPSA124.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 46941969
tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate
CID 124886008
tert-butyl N-(2-phenylmethoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 169122682
tert-butyl N-[4-[(3-amino-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate;ethyl 2-bromoacetate;ethyl 2-[[6-methoxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-pyridinyl]amino]acetate
CID 160506067
tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate
CID 123841376
ethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 19386082
tert-butyl N-(2-amino-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)carbamate
CID 138110144
tert-butyl N-(2-amino-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)carbamate
CID 70861981
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutylidene]butanoate
CID 153328584
ethyl (8S)-10-methoxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydropyrido[2,3-i][1,4]oxazecine-4-carboxylate
CID 142509464
ethyl (5S)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate?
The IUPAC name of ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate (CID 86643885) is ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate.
What is the SMILES notation for ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate?
The canonical SMILES for ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate is CCOC(=O)/C=N/c1ccc(OC)nc1Nc1nc2c(s1)CC(NC(=O)OC(C)(C)C)CC2.
What is the InChIKey of ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate?
The InChIKey is IFDGJPASLKHUDG-FSJBWODESA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-6-31-18(28)12-23-15-9-10-17(30-5)26-19(15)27-20-25-14-8-7-13(11-16(14)33-20)24-21(29)32-22(2,3)4/h9-10,12-13H,6-8,11H2,1-5H3,(H,24,29)(H,25,26,27)/b23-12+.
What are the key properties of ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate?
ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate has a molecular weight of 475.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate is sourced from PubChem (CID 86643885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).