2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

C21H18N4OS2 — CID 42989793

IUPAC2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2csc(Nc3ccccc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C21H18N4OS2/c1-2-12-25-19(26)17-10-6-7-11-18(17)24-21(25)28-14-16-13-27-20(23-16)22-15-8-4-3-5-9-15/h2-11,13H,1,12,14H2,(H,22,23)
InChIKeyCRLABOZJDSZPNO-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.07
Rot. Bonds7

About 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 42989793) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID42989793
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2csc(Nc3ccccc3)n2)nc2ccccc2c1=O
InChIInChI=1S/C21H18N4OS2/c1-2-12-25-19(26)17-10-6-7-11-18(17)24-21(25)28-14-16-13-27-20(23-16)22-15-8-4-3-5-9-15/h2-11,13H,1,12,14H2,(H,22,23)
InChIKeyCRLABOZJDSZPNO-UHFFFAOYSA-N
XLogP5.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 24680740
6-ethyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2114281
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 46562378
2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2420603
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 16537789
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 111537026
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 31048499
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55384280
2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 112780592

Frequently Asked Questions

What is the IUPAC name of 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 42989793) is 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2csc(Nc3ccccc3)n2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is CRLABOZJDSZPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-2-12-25-19(26)17-10-6-7-11-18(17)24-21(25)28-14-16-13-27-20(23-16)22-15-8-4-3-5-9-15/h2-11,13H,1,12,14H2,(H,22,23).
What are the key properties of 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 406.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 42989793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).