methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate

C21H18N4O3S2 — CID 24680740

IUPACmethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCc2csc(Nc3ccccc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C21H18N4O3S2/c1-28-18(26)11-25-19(27)16-9-5-6-10-17(16)24-21(25)30-13-15-12-29-20(23-15)22-14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3,(H,22,23)
InChIKeySMJKTTZMXLQRHO-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.06
Rot. Bonds7

About methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate

methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate (PubChem CID 24680740) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
PubChem CID24680740
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Namemethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
SMILESCOC(=O)Cn1c(SCc2csc(Nc3ccccc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C21H18N4O3S2/c1-28-18(26)11-25-19(27)16-9-5-6-10-17(16)24-21(25)30-13-15-12-29-20(23-15)22-14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3,(H,22,23)
InChIKeySMJKTTZMXLQRHO-UHFFFAOYSA-N
XLogP4.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate 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

2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 42989793
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
methyl 2-[4-oxo-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-3-yl]acetate
CID 8540090
methyl 2-[2-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 24668387
2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2420603
methyl 2-[2-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647593
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868916
methyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 7647465
methyl 2-[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 9380462
methyl 2-[2-[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 7647554
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469
N-[4-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 40791481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate (CID 24680740) is methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate is COC(=O)Cn1c(SCc2csc(Nc3ccccc3)n2)nc2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate?
The InChIKey is SMJKTTZMXLQRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-28-18(26)11-25-19(27)16-9-5-6-10-17(16)24-21(25)30-13-15-12-29-20(23-15)22-14-7-3-2-4-8-14/h2-10,12H,11,13H2,1H3,(H,22,23).
What are the key properties of methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate?
methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate has a molecular weight of 438.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 24680740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).