9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

C18H14ClFN6S — CID 71529680

IUPAC9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILES[H]/N=C(/c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1)N(C)C
InChIInChI=1S/C18H14ClFN6S/c1-26(2)16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-9-3-4-11(20)10(19)7-9/h3-8,21H,1-2H3,(H,22,23,24)/b21-16-
InChIKeyXKASROSOOPMPEL-PGMHBOJBSA-N
MW400.87 g/mol
LogP4.66
Rot. Bonds3

About 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide

9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (PubChem CID 71529680) has the molecular formula C18H14ClFN6S and a molecular weight of 400.87 g/mol. Its IUPAC name is 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.

Molecular Properties

Compound Name9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
PubChem CID71529680
Molecular FormulaC18H14ClFN6S
Molecular Weight400.87 g/mol
Exact Mass400.07
IUPAC Name9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
SMILES[H]/N=C(/c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1)N(C)C
InChIInChI=1S/C18H14ClFN6S/c1-26(2)16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-9-3-4-11(20)10(19)7-9/h3-8,21H,1-2H3,(H,22,23,24)/b21-16-
InChIKeyXKASROSOOPMPEL-PGMHBOJBSA-N
XLogP4.66
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 9-[4-(dimethylamino)anilino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529614
3-methylsulfonylpropyl 9-(2-chloro-4,5-difluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 167814081
methyl 9-anilino-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529598
ethyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 71529626
N-(2,4-dichlorophenyl)-2-methyl-[1,3]thiazolo[5,4-f]quinazolin-9-amine
CID 142719360
N-(3,4-dichlorophenyl)-2-isocyano-[1,3]thiazolo[5,4-f]quinazolin-9-amine
CID 123841135
ethane;methyl 9-(4-ethoxy-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
CID 176978595
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The IUPAC name of 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide (CID 71529680) is 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide.
What is the SMILES notation for 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The canonical SMILES for 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is [H]/N=C(/c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1)N(C)C.
What is the InChIKey of 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
The InChIKey is XKASROSOOPMPEL-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H14ClFN6S/c1-26(2)16(21)18-25-13-6-5-12-14(15(13)27-18)17(23-8-22-12)24-9-3-4-11(20)10(19)7-9/h3-8,21H,1-2H3,(H,22,23,24)/b21-16-.
What are the key properties of 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide?
9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide has a molecular weight of 400.87 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-fluoroanilino)-N,N-dimethyl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide is sourced from PubChem (CID 71529680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).