[8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate

C21H21N5O4S2 — CID 59262752

IUPAC[8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc2ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc3c2s1
InChIInChI=1S/C21H21N5O4S2/c1-21(2,3)19(27)30-11-16-25-15-8-7-12-10-23-20(26-17(12)18(15)31-16)24-13-5-4-6-14(9-13)32(22,28)29/h4-10H,11H2,1-3H3,(H2,22,28,29)(H,23,24,26)
InChIKeyLBQNWCANYQSRAN-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.72
Rot. Bonds5

About [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate

[8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59262752) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID59262752
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name[8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1nc2ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc3c2s1
InChIInChI=1S/C21H21N5O4S2/c1-21(2,3)19(27)30-11-16-25-15-8-7-12-10-23-20(26-17(12)18(15)31-16)24-13-5-4-6-14(9-13)32(22,28)29/h4-10H,11H2,1-3H3,(H2,22,28,29)(H,23,24,26)
InChIKeyLBQNWCANYQSRAN-UHFFFAOYSA-N
XLogP3.72
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(3-sulfamoylanilino)thieno[2,3-h]quinazolin-8-yl]methyl 2,2-dimethylpropanoate
CID 11677152
3-[[2-(diethylamino)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 11611670
N,N-dimethyl-2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carboxamide
CID 59262750
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 59262936
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 25123992
3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376
8-(3-acetamidoanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide;8-(3-acetamidoanilino)-[1,3]thiazolo[4,5-h]quinazoline-2-carboxylic acid;8-(3,5-dimethylanilino)-N,N-dimethyl-[1,3]thiazolo[4,5-h]quinazoline-2-carboxamide;N,N-dimethyl-8-(3-sulfamoylanilino)-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide;3-[[2-(piperazine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 158331213
3-[[2-(4-aminopiperidine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;[2-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-[(4-methylsulfonylphenyl)methylamino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;3-[[2-(piperazine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 158861665
3-[[4-[(4-acetylpiperazin-1-yl)methyl]-8-oxa-5-thia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
CID 11785326
N,N-dimethyl-8-(3-sulfamoylanilino)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide
CID 59262738

Frequently Asked Questions

What is the IUPAC name of [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate (CID 59262752) is [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1nc2ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)nc3c2s1.
What is the InChIKey of [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is LBQNWCANYQSRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-21(2,3)19(27)30-11-16-25-15-8-7-12-10-23-20(26-17(12)18(15)31-16)24-13-5-4-6-14(9-13)32(22,28)29/h4-10H,11H2,1-3H3,(H2,22,28,29)(H,23,24,26).
What are the key properties of [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate?
[8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 471.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-sulfamoylanilino)-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59262752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).