7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide

C18H16ClIN2S — CID 45049730

IUPAC7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide
SMILESCc1csc2[n+]1C(c1ccccc1)c1cc(Cl)ccc1N2C.[I-]
InChIInChI=1S/C18H16ClN2S.HI/c1-12-11-22-18-20(2)16-9-8-14(19)10-15(16)17(21(12)18)13-6-4-3-5-7-13;/h3-11,17H,1-2H3;1H/q+1;/p-1
InChIKeyFBEFWHFAYYVEEE-UHFFFAOYSA-M
MW454.76 g/mol
LogP1.72
Rot. Bonds1

About 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide

7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide (PubChem CID 45049730) has the molecular formula C18H16ClIN2S and a molecular weight of 454.76 g/mol. Its IUPAC name is 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide.

Molecular Properties

Compound Name7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide
PubChem CID45049730
Molecular FormulaC18H16ClIN2S
Molecular Weight454.76 g/mol
Exact Mass453.98
IUPAC Name7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide
SMILESCc1csc2[n+]1C(c1ccccc1)c1cc(Cl)ccc1N2C.[I-]
InChIInChI=1S/C18H16ClN2S.HI/c1-12-11-22-18-20(2)16-9-8-14(19)10-15(16)17(21(12)18)13-6-4-3-5-7-13;/h3-11,17H,1-2H3;1H/q+1;/p-1
InChIKeyFBEFWHFAYYVEEE-UHFFFAOYSA-M
XLogP1.72
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.76
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Chlorophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazine
CID 1046820
(4-Chlorophenyl)(3-ethyl-4-phenyl(1,3-thiazol-2-yl))amine
CID 1537438
4-(1-benzyl-5-chloro-2-methylindol-3-yl)-N-cyclohexyl-1,3-thiazol-2-amine
CID 1831810
N-benzyl-4-(1-benzyl-5-chloro-2-methylindol-3-yl)-1,3-thiazol-2-amine
CID 1868374
N-benzyl-4-(5-chloro-1,2-dimethylindol-3-yl)-1,3-thiazol-2-amine
CID 1948221
4-(5-chloro-1,2-dimethylindol-3-yl)-N-cyclohexyl-1,3-thiazol-2-amine
CID 2040715
7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium
CID 4423570
5-(4-Chlorophenyl)-4-methylsulfanyl-3-phenyl-2-piperidin-1-yl-1,3-thiazol-3-ium iodide
CID 10256406
6-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzothiazole
CID 43969159
N-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 55610224
4-chloro-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,3-thiazole
CID 83152798
N-(4-chloro-2-methylphenyl)-4-[2-(propylamino)propyl]-1,3-thiazol-2-amine
CID 84370583

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide?
The IUPAC name of 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide (CID 45049730) is 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide.
What is the SMILES notation for 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide?
The canonical SMILES for 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide is Cc1csc2[n+]1C(c1ccccc1)c1cc(Cl)ccc1N2C.[I-].
What is the InChIKey of 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide?
The InChIKey is FBEFWHFAYYVEEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16ClN2S.HI/c1-12-11-22-18-20(2)16-9-8-14(19)10-15(16)17(21(12)18)13-6-4-3-5-7-13;/h3-11,17H,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide?
7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide has a molecular weight of 454.76 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,10-dimethyl-5-phenyl-5H-[1,3]thiazolo[2,3-b]quinazolin-4-ium iodide is sourced from PubChem (CID 45049730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).