ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

C19H15N5O3S — CID 71529626

IUPACethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIInChI=1S/C19H15N5O3S/c1-2-25-17(20)19-24-12-5-4-11-15(16(12)28-19)18(22-8-21-11)23-10-3-6-13-14(7-10)27-9-26-13/h3-8,20H,2,9H2,1H3,(H,21,22,23)/b20-17-
InChIKeyQCJWUXFCDRVWGH-JZJYNLBNSA-N
MW393.43 g/mol
LogP4.07
Rot. Bonds4

About ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529626) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Nameethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529626
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Nameethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIInChI=1S/C19H15N5O3S/c1-2-25-17(20)19-24-12-5-4-11-15(16(12)28-19)18(22-8-21-11)23-10-3-6-13-14(7-10)27-9-26-13/h3-8,20H,2,9H2,1H3,(H,21,22,23)/b20-17-
InChIKeyQCJWUXFCDRVWGH-JZJYNLBNSA-N
XLogP4.07
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 9-(2-chloro-4-fluoro-5-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate;ethyl 9-(2-chloro-4-methylanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 164948862
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
CID 80759767
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010040
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
ethyl 4-[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 23480732
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 71453129
N-(1,3-benzodioxol-5-yl)-7-methyl-6H-imidazo[4,5-f]quinolin-9-amine
CID 135818945
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 6615599
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529626) is ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OCC)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1.
What is the InChIKey of ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is QCJWUXFCDRVWGH-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-2-25-17(20)19-24-12-5-4-11-15(16(12)28-19)18(22-8-21-11)23-10-3-6-13-14(7-10)27-9-26-13/h3-8,20H,2,9H2,1H3,(H,21,22,23)/b20-17-.
What are the key properties of ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 393.43 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).