ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate

C20H20ClN5O3S — CID 67548627

IUPACethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2Cc3ccc(NC(=O)c4nc(Cl)c(CC)[nH]4)cc3C2)s1
InChIInChI=1S/C20H20ClN5O3S/c1-3-14-16(21)25-17(24-14)18(27)23-13-6-5-11-9-26(10-12(11)7-13)20-22-8-15(30-20)19(28)29-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyPXBCUQUCZNEFQO-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.03
Rot. Bonds6

About ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 67548627) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID67548627
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Nameethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2Cc3ccc(NC(=O)c4nc(Cl)c(CC)[nH]4)cc3C2)s1
InChIInChI=1S/C20H20ClN5O3S/c1-3-14-16(21)25-17(24-14)18(27)23-13-6-5-11-9-26(10-12(11)7-13)20-22-8-15(30-20)19(28)29-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyPXBCUQUCZNEFQO-UHFFFAOYSA-N
XLogP4.03
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate (CID 67548627) is ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2Cc3ccc(NC(=O)c4nc(Cl)c(CC)[nH]4)cc3C2)s1.
What is the InChIKey of ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is PXBCUQUCZNEFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-3-14-16(21)25-17(24-14)18(27)23-13-6-5-11-9-26(10-12(11)7-13)20-22-8-15(30-20)19(28)29-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 445.93 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-1,3-dihydroisoindol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 67548627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).