2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one

C19H14ClN3OS2 — CID 16504673

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2nc3ccccc3s2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H14ClN3OS2/c1-2-9-23-18(24)13-8-7-12(20)10-15(13)22-19(23)25-11-17-21-14-5-3-4-6-16(14)26-17/h2-8,10H,1,9,11H2
InChIKeyYADANIFZPNJNNP-UHFFFAOYSA-N
MW399.93 g/mol
LogP5.14
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one (PubChem CID 16504673) has the molecular formula C19H14ClN3OS2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one
PubChem CID16504673
Molecular FormulaC19H14ClN3OS2
Molecular Weight399.93 g/mol
Exact Mass399.03
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2nc3ccccc3s2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H14ClN3OS2/c1-2-9-23-18(24)13-8-7-12(20)10-15(13)22-19(23)25-11-17-21-14-5-3-4-6-16(14)26-17/h2-8,10H,1,9,11H2
InChIKeyYADANIFZPNJNNP-UHFFFAOYSA-N
XLogP5.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylmethyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 4787349
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 75398757
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 78765201
7-chloro-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 55373867
N-carbamoyl-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 16504737
7-chloro-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 37113833
N-[(3-chlorophenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 9407357
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 42966334
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 31048499
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 24593212
N-(benzylcarbamoyl)-3-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 24674358
7-chloro-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 39522079

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one (CID 16504673) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2nc3ccccc3s2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one?
The InChIKey is YADANIFZPNJNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3OS2/c1-2-9-23-18(24)13-8-7-12(20)10-15(13)22-19(23)25-11-17-21-14-5-3-4-6-16(14)26-17/h2-8,10H,1,9,11H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one has a molecular weight of 399.93 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-7-chloro-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 16504673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).