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

C13H9BrN4O3S — CID 23852012

IUPAC[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ncc(Br)s1
InChIInChI=1S/C13H9BrN4O3S/c14-9-5-15-13(22-9)16-10(19)6-21-12(20)11-7-3-1-2-4-8(7)17-18-11/h1-5H,6H2,(H,17,18)(H,15,16,19)
InChIKeyOIFHMVDTALXPOI-UHFFFAOYSA-N
MW381.21 g/mol
LogP2.58
Rot. Bonds4

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

[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 23852012) has the molecular formula C13H9BrN4O3S and a molecular weight of 381.21 g/mol. Its IUPAC name is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID23852012
Molecular FormulaC13H9BrN4O3S
Molecular Weight381.21 g/mol
Exact Mass379.96
IUPAC Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ncc(Br)s1
InChIInChI=1S/C13H9BrN4O3S/c14-9-5-15-13(22-9)16-10(19)6-21-12(20)11-7-3-1-2-4-8(7)17-18-11/h1-5H,6H2,(H,17,18)(H,15,16,19)
InChIKeyOIFHMVDTALXPOI-UHFFFAOYSA-N
XLogP2.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
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[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
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[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
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[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
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[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956451
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626907
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956476
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 5100922
[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956410
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534537

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 23852012) is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ncc(Br)s1.
What is the InChIKey of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is OIFHMVDTALXPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O3S/c14-9-5-15-13(22-9)16-10(19)6-21-12(20)11-7-3-1-2-4-8(7)17-18-11/h1-5H,6H2,(H,17,18)(H,15,16,19).
What are the key properties of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 381.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 23852012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).