[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate

C21H18N4O5S — CID 33057649

IUPAC[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc4cn[nH]c4c3)n2)c1
InChIInChI=1S/C21H18N4O5S/c1-28-14-5-6-18(29-2)15(8-14)17-11-31-21(23-17)24-19(26)10-30-20(27)12-3-4-13-9-22-25-16(13)7-12/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyBBMBZSMJMKEXEC-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.50
Rot. Bonds7

About [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate

[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate (PubChem CID 33057649) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate.

Molecular Properties

Compound Name[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate
PubChem CID33057649
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc4cn[nH]c4c3)n2)c1
InChIInChI=1S/C21H18N4O5S/c1-28-14-5-6-18(29-2)15(8-14)17-11-31-21(23-17)24-19(26)10-30-20(27)12-3-4-13-9-22-25-16(13)7-12/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,24,26)
InChIKeyBBMBZSMJMKEXEC-UHFFFAOYSA-N
XLogP3.50
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789796
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950691
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548314
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 4263247
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 2531414
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-ethylbenzamide
CID 3255300
N-[3-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589382
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55704915
methyl 6-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
CID 30748240
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555291
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751506

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate?
The IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate (CID 33057649) is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate.
What is the SMILES notation for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate?
The canonical SMILES for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate is COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc4cn[nH]c4c3)n2)c1.
What is the InChIKey of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate?
The InChIKey is BBMBZSMJMKEXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-28-14-5-6-18(29-2)15(8-14)17-11-31-21(23-17)24-19(26)10-30-20(27)12-3-4-13-9-22-25-16(13)7-12/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,24,26).
What are the key properties of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate?
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-6-carboxylate is sourced from PubChem (CID 33057649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).