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

C18H13N5O3S — CID 71529756

IUPACmethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIInChI=1S/C18H13N5O3S/c1-24-16(19)18-23-11-4-3-10-14(15(11)27-18)17(21-7-20-10)22-9-2-5-12-13(6-9)26-8-25-12/h2-7,19H,8H2,1H3,(H,20,21,22)/b19-16-
InChIKeyOTKQTETZDVGXBV-MNDPQUGUSA-N
MW379.40 g/mol
LogP3.68
Rot. Bonds3

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

methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529756) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

Compound Namemethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
PubChem CID71529756
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Namemethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
SMILES[H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
InChIInChI=1S/C18H13N5O3S/c1-24-16(19)18-23-11-4-3-10-14(15(11)27-18)17(21-7-20-10)22-9-2-5-12-13(6-9)26-8-25-12/h2-7,19H,8H2,1H3,(H,20,21,22)/b19-16-
InChIKeyOTKQTETZDVGXBV-MNDPQUGUSA-N
XLogP3.68
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.68
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'}

Analyze methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 9-((2-fluoro-4-methoxyphenyl)amino)thiazolo[5,4-f]quinazoline-2-carbimidate
CID 71529602
(4-(3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl)-Thiazol-2-Yl)-Methanol
CID 5740
Methyl 9-(3-fluoro-4-hydroxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 136244455
N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
CID 137332065
Methyl 9-(4-fluoro-2-methoxyanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 73347380
(6,7-Diethoxy-quinazolin-4-yl)-[2-methoxy-5-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10127296
(6,7-Diethoxy-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10136035
(6-Ethoxy-7-propoxy-quinazolin-4-yl)-[3-(2-methyl-thiazol-4-yl)-phenyl]-amine
CID 10173309
(6,7-Diethoxy-quinazolin-4-yl)-[3-(4-methyl-thiazol-2-yl)-phenyl]-amine
CID 10194393
N-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxyquinazolin-4-amine
CID 16042971
N-(4-(benzo[d]thiazol-2-yl)-2-methylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 44156909
N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 44156917

Frequently Asked Questions

What is the IUPAC name of methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The IUPAC name of methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529756) is methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.
What is the SMILES notation for methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The canonical SMILES for methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OC)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1.
What is the InChIKey of methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
The InChIKey is OTKQTETZDVGXBV-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H13N5O3S/c1-24-16(19)18-23-11-4-3-10-14(15(11)27-18)17(21-7-20-10)22-9-2-5-12-13(6-9)26-8-25-12/h2-7,19H,8H2,1H3,(H,20,21,22)/b19-16-.
What are the key properties of methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?
methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 379.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).